<?xml version="1.0" encoding="utf-8"?>
<TEI xmlns="http://www.tei-c.org/ns/1.0" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:hal="http://hal.archives-ouvertes.fr/" xmlns:gml="http://www.opengis.net/gml/3.3/" xmlns:gmlce="http://www.opengis.net/gml/3.3/ce" version="1.1" xsi:schemaLocation="http://www.tei-c.org/ns/1.0 http://api.archives-ouvertes.fr/documents/aofr-sword.xsd">
  <teiHeader>
    <fileDesc>
      <titleStmt>
        <title>HAL TEI export of hal-02569949</title>
      </titleStmt>
      <publicationStmt>
        <distributor>CCSD</distributor>
        <availability status="restricted">
          <licence target="https://creativecommons.org/publicdomain/zero/1.0/">CC0 1.0 - Universal</licence>
        </availability>
        <date when="2026-05-25T04:12:57+02:00"/>
      </publicationStmt>
      <sourceDesc>
        <p part="N">HAL API Platform</p>
      </sourceDesc>
    </fileDesc>
  </teiHeader>
  <text>
    <body>
      <listBibl>
        <biblFull>
          <titleStmt>
            <title xml:lang="en">Is the alumino-boron carbide Al3BC a promising thermoelectric material? A computational exploration</title>
            <author role="aut">
              <persName>
                <forename type="first">A.</forename>
                <surname>Huguenot</surname>
              </persName>
              <idno type="halauthorid">1841772-0</idno>
              <affiliation ref="#struct-194938"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">A.</forename>
                <surname>Riot</surname>
              </persName>
              <idno type="halauthorid">1841773-0</idno>
              <affiliation ref="#struct-194938"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">B.</forename>
                <surname>Boucher</surname>
              </persName>
              <idno type="halauthorid">256222-0</idno>
              <affiliation ref="#struct-194938"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">B.</forename>
                <surname>Fontaine</surname>
              </persName>
              <idno type="halauthorid">164544-0</idno>
              <affiliation ref="#struct-194938"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Stéphane</forename>
                <surname>Cordier</surname>
              </persName>
              <email type="md5">3d32f07fe80139db72fc5404bdf8315c</email>
              <email type="domain">univ-rennes1.fr</email>
              <idno type="idhal" notation="string">cordier-stephane</idno>
              <idno type="idhal" notation="numeric">179604</idno>
              <idno type="halauthorid" notation="string">16193-179604</idno>
              <idno type="ORCID">https://orcid.org/0000-0003-0707-3774</idno>
              <idno type="IDREF">https://www.idref.fr/146701895</idno>
              <affiliation ref="#struct-194938"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">R.</forename>
                <surname>Al Rahal Al Orabi</surname>
              </persName>
              <idno type="halauthorid">873290-0</idno>
              <affiliation ref="#struct-368038"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">H.</forename>
                <surname>Hillebrecht</surname>
              </persName>
              <idno type="halauthorid">1841774-0</idno>
              <affiliation ref="#struct-19591"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">T.</forename>
                <surname>Mori</surname>
              </persName>
              <idno type="halauthorid">67285-0</idno>
              <affiliation ref="#struct-145364"/>
              <affiliation ref="#struct-337705"/>
            </author>
            <author role="crp">
              <persName>
                <forename type="first">J.-F.</forename>
                <surname>Halet</surname>
              </persName>
              <email type="md5">dc45e5e84e534b076cdef68c792c1fcb</email>
              <email type="domain">univ-rennes1.fr</email>
              <idno type="idhal" notation="numeric">770417</idno>
              <idno type="halauthorid" notation="string">1063501-770417</idno>
              <idno type="ORCID">https://orcid.org/0000-0002-2315-4200</idno>
              <idno type="IDREF">https://www.idref.fr/069676836</idno>
              <idno type="GOOGLE SCHOLAR">https://scholar.google.fr/citations?user=yTZStl0AAAAJ</idno>
              <idno type="VIAF">https://viaf.org/viaf/9373919</idno>
              <idno type="ISNI">http://isni.org/isni/0000000054887170</idno>
              <affiliation ref="#struct-194938"/>
            </author>
            <author role="crp">
              <persName>
                <forename type="first">R.</forename>
                <surname>Gautier</surname>
              </persName>
              <email type="md5">192e09b0b152994ff5f56b6c4170b4dc</email>
              <email type="domain">cnrs-imn.fr</email>
              <idno type="idhal" notation="string">romain-gautier</idno>
              <idno type="idhal" notation="numeric">739234</idno>
              <idno type="halauthorid" notation="string">246637-739234</idno>
              <idno type="ORCID">https://orcid.org/0000-0002-3042-0335</idno>
              <idno type="IDREF">https://www.idref.fr/154164607</idno>
              <affiliation ref="#struct-194938"/>
            </author>
            <editor role="depositor">
              <persName>
                <forename>Laurent</forename>
                <surname>Jonchère</surname>
              </persName>
              <email type="md5">dc1f1e9bdb3dc2065f8bf1bfd5663118</email>
              <email type="domain">univ-rennes.fr</email>
            </editor>
            <funder>National Institute for Materials Science, NIMSCentre National de la Recherche Scientifique, CNRSUMI 3629 LINK</funder>
          </titleStmt>
          <editionStmt>
            <edition n="v1" type="current">
              <date type="whenSubmitted">2021-10-20 08:11:05</date>
              <date type="whenModified">2025-07-01 15:04:02</date>
              <date type="whenReleased">2021-10-20 09:46:52</date>
              <date type="whenProduced">2020</date>
              <date type="whenEndEmbargoed">2021-10-20</date>
              <ref type="file" target="https://univ-rennes.hal.science/hal-02569949v1/document">
                <date notBefore="2021-10-20"/>
              </ref>
              <ref type="file" subtype="author" n="1" target="https://univ-rennes.hal.science/hal-02569949v1/file/article_Al3BC_RGautier_revised.pdf" id="file-3387800-2973253">
                <date notBefore="2021-10-20"/>
              </ref>
            </edition>
            <respStmt>
              <resp>contributor</resp>
              <name key="113861">
                <persName>
                  <forename>Laurent</forename>
                  <surname>Jonchère</surname>
                </persName>
                <email type="md5">dc1f1e9bdb3dc2065f8bf1bfd5663118</email>
                <email type="domain">univ-rennes.fr</email>
              </name>
            </respStmt>
          </editionStmt>
          <publicationStmt>
            <distributor>CCSD</distributor>
            <idno type="halId">hal-02569949</idno>
            <idno type="halUri">https://univ-rennes.hal.science/hal-02569949</idno>
            <idno type="halBibtex">huguenot:hal-02569949</idno>
            <idno type="halRefHtml">&lt;i&gt;Solid State Sciences&lt;/i&gt;, 2020, 104, pp.106205. &lt;a target="_blank" href="https://dx.doi.org/10.1016/j.solidstatesciences.2020.106205"&gt;&amp;#x27E8;10.1016/j.solidstatesciences.2020.106205&amp;#x27E9;&lt;/a&gt;</idno>
            <idno type="halRef">Solid State Sciences, 2020, 104, pp.106205. &amp;#x27E8;10.1016/j.solidstatesciences.2020.106205&amp;#x27E9;</idno>
            <availability status="restricted">
              <licence target="https://about.hal.science/hal-authorisation-v1/">HAL Authorization<ref corresp="#file-3387800-2973253"/></licence>
            </availability>
          </publicationStmt>
          <seriesStmt>
            <idno type="stamp" n="UNIV-RENNES1">Université de Rennes 1</idno>
            <idno type="stamp" n="CNRS">CNRS - Centre national de la recherche scientifique</idno>
            <idno type="stamp" n="INSA-RENNES">Institut National des Sciences Appliquées de Rennes</idno>
            <idno type="stamp" n="ENSC-RENNES">Ecole Nationale Supérieure de Chimie de Rennes</idno>
            <idno type="stamp" n="ISCR">INSTITUT DES SCIENCES CHIMIQUES DE RENNES</idno>
            <idno type="stamp" n="ISCR-CTI" corresp="ISCR">Chimie Théorique Inorganique</idno>
            <idno type="stamp" n="ISCR-CSM" corresp="ISCR">Chimie du Solide et Matériaux</idno>
            <idno type="stamp" n="STATS-UR1">Statistiques-HAL-UR1</idno>
            <idno type="stamp" n="UR1-SPM">Université de Rennes 1 - UFR Sciences et Propriétés de la Matière</idno>
            <idno type="stamp" n="INC-CNRS">Institut de Chimie du CNRS</idno>
            <idno type="stamp" n="UR1-UFR-SPM">UFR SPM Sciences et Propriétés de la Matière</idno>
            <idno type="stamp" n="UR1-HAL">Publications labos UR1 dans HAL-Rennes 1</idno>
            <idno type="stamp" n="UR1-SDLM">UR1 - publications SDLM</idno>
            <idno type="stamp" n="TEST-UR-CSS">TEST Université de Rennes CSS</idno>
            <idno type="stamp" n="UNIV-RENNES">Université de Rennes</idno>
            <idno type="stamp" n="INSA-GROUPE">Groupe INSA</idno>
            <idno type="stamp" n="TEST-HALCNRS">Collection test HAL CNRS</idno>
            <idno type="stamp" n="UR1-MMS">Pôle UnivRennes - Matériaux</idno>
          </seriesStmt>
          <notesStmt>
            <note type="audience" n="2">International</note>
            <note type="popular" n="0">No</note>
            <note type="peer" n="1">Yes</note>
          </notesStmt>
          <sourceDesc>
            <biblStruct>
              <analytic>
                <title xml:lang="en">Is the alumino-boron carbide Al3BC a promising thermoelectric material? A computational exploration</title>
                <author role="aut">
                  <persName>
                    <forename type="first">A.</forename>
                    <surname>Huguenot</surname>
                  </persName>
                  <idno type="halauthorid">1841772-0</idno>
                  <affiliation ref="#struct-194938"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">A.</forename>
                    <surname>Riot</surname>
                  </persName>
                  <idno type="halauthorid">1841773-0</idno>
                  <affiliation ref="#struct-194938"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">B.</forename>
                    <surname>Boucher</surname>
                  </persName>
                  <idno type="halauthorid">256222-0</idno>
                  <affiliation ref="#struct-194938"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">B.</forename>
                    <surname>Fontaine</surname>
                  </persName>
                  <idno type="halauthorid">164544-0</idno>
                  <affiliation ref="#struct-194938"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Stéphane</forename>
                    <surname>Cordier</surname>
                  </persName>
                  <email type="md5">3d32f07fe80139db72fc5404bdf8315c</email>
                  <email type="domain">univ-rennes1.fr</email>
                  <idno type="idhal" notation="string">cordier-stephane</idno>
                  <idno type="idhal" notation="numeric">179604</idno>
                  <idno type="halauthorid" notation="string">16193-179604</idno>
                  <idno type="ORCID">https://orcid.org/0000-0003-0707-3774</idno>
                  <idno type="IDREF">https://www.idref.fr/146701895</idno>
                  <affiliation ref="#struct-194938"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">R.</forename>
                    <surname>Al Rahal Al Orabi</surname>
                  </persName>
                  <idno type="halauthorid">873290-0</idno>
                  <affiliation ref="#struct-368038"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">H.</forename>
                    <surname>Hillebrecht</surname>
                  </persName>
                  <idno type="halauthorid">1841774-0</idno>
                  <affiliation ref="#struct-19591"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">T.</forename>
                    <surname>Mori</surname>
                  </persName>
                  <idno type="halauthorid">67285-0</idno>
                  <affiliation ref="#struct-145364"/>
                  <affiliation ref="#struct-337705"/>
                </author>
                <author role="crp">
                  <persName>
                    <forename type="first">J.-F.</forename>
                    <surname>Halet</surname>
                  </persName>
                  <email type="md5">dc45e5e84e534b076cdef68c792c1fcb</email>
                  <email type="domain">univ-rennes1.fr</email>
                  <idno type="idhal" notation="numeric">770417</idno>
                  <idno type="halauthorid" notation="string">1063501-770417</idno>
                  <idno type="ORCID">https://orcid.org/0000-0002-2315-4200</idno>
                  <idno type="IDREF">https://www.idref.fr/069676836</idno>
                  <idno type="GOOGLE SCHOLAR">https://scholar.google.fr/citations?user=yTZStl0AAAAJ</idno>
                  <idno type="VIAF">https://viaf.org/viaf/9373919</idno>
                  <idno type="ISNI">http://isni.org/isni/0000000054887170</idno>
                  <affiliation ref="#struct-194938"/>
                </author>
                <author role="crp">
                  <persName>
                    <forename type="first">R.</forename>
                    <surname>Gautier</surname>
                  </persName>
                  <email type="md5">192e09b0b152994ff5f56b6c4170b4dc</email>
                  <email type="domain">cnrs-imn.fr</email>
                  <idno type="idhal" notation="string">romain-gautier</idno>
                  <idno type="idhal" notation="numeric">739234</idno>
                  <idno type="halauthorid" notation="string">246637-739234</idno>
                  <idno type="ORCID">https://orcid.org/0000-0002-3042-0335</idno>
                  <idno type="IDREF">https://www.idref.fr/154164607</idno>
                  <affiliation ref="#struct-194938"/>
                </author>
              </analytic>
              <monogr>
                <idno type="halJournalId" status="VALID">19068</idno>
                <idno type="issn">1293-2558</idno>
                <title level="j">Solid State Sciences</title>
                <imprint>
                  <publisher>Elsevier</publisher>
                  <biblScope unit="volume">104</biblScope>
                  <biblScope unit="pp">106205</biblScope>
                  <date type="datePub">2020</date>
                  <date type="dateEpub">2020-04-11</date>
                </imprint>
              </monogr>
              <idno type="doi">10.1016/j.solidstatesciences.2020.106205</idno>
            </biblStruct>
          </sourceDesc>
          <profileDesc>
            <langUsage>
              <language ident="en">English</language>
            </langUsage>
            <textClass>
              <keywords scheme="author">
                <term xml:lang="en">Computational exploration</term>
                <term xml:lang="en">Aluminum compounds</term>
                <term xml:lang="en">Boron carbide</term>
                <term xml:lang="en">Calculations</term>
                <term xml:lang="en">Crystal structure</term>
                <term xml:lang="en">Electronic properties</term>
                <term xml:lang="en">Thermal conductivity</term>
                <term xml:lang="en">High thermal conductivity</term>
                <term xml:lang="en">Electronic transport properties</term>
                <term xml:lang="en">First-principles calculation</term>
                <term xml:lang="en">Boron compounds</term>
                <term xml:lang="en">Vibrational properties</term>
                <term xml:lang="en">Thermoelectric application</term>
                <term xml:lang="en">Thermo-Electric materials</term>
                <term xml:lang="en">Semiclassical approaches</term>
              </keywords>
              <classCode scheme="halDomain" n="chim">Chemical Sciences</classCode>
              <classCode scheme="halTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halOldTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halTreeTypology" n="ART">Journal articles</classCode>
            </textClass>
            <abstract xml:lang="en">
              <p>The structural, electronic and vibrational properties of the ternary borocarbide Al3BC are studied using first principles calculations in order to evaluate its potential use for thermoelectric applications. A fuller description of its crystal structure was achieved on the basis of an orthorhombic unit cell, twice larger than the previously reported experimental one. Using a semi-classical approach, the electronic transport properties were studied, and a high power factor is expected for this compound. A high thermal conductivity is foreseen on the basis of phonon calculations, suggesting that further developments aiming at its reduction would be necessary for thermoelectric applications. © 2020 Elsevier Masson SAS</p>
            </abstract>
          </profileDesc>
        </biblFull>
      </listBibl>
    </body>
    <back>
      <listOrg type="structures">
        <org type="laboratory" xml:id="struct-194938" status="VALID">
          <idno type="IdRef">161775241</idno>
          <idno type="ISNI">0000 0004 0385 6584</idno>
          <idno type="RNSR">200612270R</idno>
          <idno type="ROR">https://ror.org/00adwkx90</idno>
          <idno type="Wikidata">Q30261343</idno>
          <orgName>Institut des Sciences Chimiques de Rennes</orgName>
          <orgName type="acronym">ISCR</orgName>
          <date type="start">2006-01-01</date>
          <desc>
            <address>
              <addrLine>Campus de Beaulieu - Bât. 10 Avenue du Général Leclerc 35042 Rennes Cedex</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">https://iscr.univ-rennes.fr/</ref>
          </desc>
          <listRelation>
            <relation active="#struct-105160" type="direct"/>
            <relation active="#struct-117606" type="direct"/>
            <relation active="#struct-301232" type="indirect"/>
            <relation active="#struct-300373" type="direct"/>
            <relation active="#struct-341038" type="direct"/>
            <relation name="UMR6226" active="#struct-441569" type="direct"/>
          </listRelation>
        </org>
        <org type="institution" xml:id="struct-368038" status="VALID">
          <idno type="ROR">https://ror.org/02xawj266</idno>
          <orgName>Central Michigan University</orgName>
          <orgName type="acronym">CMU</orgName>
          <desc>
            <address>
              <addrLine>200 S. Franklin St. • Mount Pleasant, Mich. 48859</addrLine>
              <country key="US"/>
            </address>
            <ref type="url">https://www.cmich.edu/Pages/default.aspx</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-19591" status="VALID">
          <idno type="ROR">https://ror.org/0245cg223</idno>
          <orgName>Albert-Ludwigs-Universität Freiburg = University of Freiburg</orgName>
          <date type="start">1820-01-01</date>
          <desc>
            <address>
              <addrLine>Georges-Köhler Allee 51 79110 Freiburg im Breisgau (Germany)</addrLine>
              <country key="DE"/>
            </address>
            <ref type="url">https://www.uni-freiburg.de/</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-145364" status="VALID">
          <idno type="ROR">https://ror.org/026v1ze26</idno>
          <orgName>National Institute for Materials Science</orgName>
          <orgName type="acronym">NIMS</orgName>
          <desc>
            <address>
              <addrLine>Namiki 1-1, Tsukuba, Ibaraki 305-0044</addrLine>
              <country key="JP"/>
            </address>
            <ref type="url">http://www.nims.go.jp/eng/</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-337705" status="VALID">
          <orgName>International Center for Materials Nanoarchitectonics</orgName>
          <orgName type="acronym">WPI-MANA</orgName>
          <desc>
            <address>
              <addrLine>1-1 Namiki Tsukuba, Ibaraki 305-0044 JAPAN</addrLine>
              <country key="JP"/>
            </address>
            <ref type="url">https://www.nims.go.jp/mana/</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-105160" status="VALID">
          <idno type="IdRef">26693823X</idno>
          <idno type="ROR">https://ror.org/015m7wh34</idno>
          <orgName>Université de Rennes</orgName>
          <orgName type="acronym">UR</orgName>
          <desc>
            <address>
              <addrLine>Campus de Beaulieu, 263 avenue Général Leclerc, CS 74205, 35042 RENNES CEDEX</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.univ-rennes.fr/</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-117606" status="VALID">
          <idno type="ROR">https://ror.org/04xaa4j22</idno>
          <orgName>Institut National des Sciences Appliquées - Rennes</orgName>
          <orgName type="acronym">INSA Rennes</orgName>
          <desc>
            <address>
              <addrLine>20, avenue des Buttes de Coësmes - CS 70839 - 35708 Rennes cedex 7</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.insa-rennes.fr/</ref>
          </desc>
          <listRelation>
            <relation active="#struct-301232" type="direct"/>
          </listRelation>
        </org>
        <org type="regroupinstitution" xml:id="struct-301232" status="VALID">
          <idno type="IdRef">162105150</idno>
          <orgName>Institut National des Sciences Appliquées</orgName>
          <orgName type="acronym">INSA</orgName>
          <desc>
            <address>
              <country key="FR"/>
            </address>
          </desc>
        </org>
        <org type="institution" xml:id="struct-300373" status="VALID">
          <idno type="ROR">https://ror.org/01h0ffh48</idno>
          <orgName>Ecole Nationale Supérieure de Chimie de Rennes</orgName>
          <orgName type="acronym">ENSCR</orgName>
          <desc>
            <address>
              <country key="FR"/>
            </address>
          </desc>
        </org>
        <org type="institution" xml:id="struct-341038" status="VALID">
          <idno type="IdRef">232435103</idno>
          <idno type="ISNI">000000010626358X</idno>
          <idno type="ROR">https://ror.org/02cte4b68</idno>
          <orgName>Institut de Chimie - CNRS Chimie</orgName>
          <orgName type="acronym">INC-CNRS</orgName>
          <date type="start">2009-10-01</date>
          <desc>
            <address>
              <addrLine>CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE3 rue Michel-Ange75794 PARIS CEDEX 16 - France</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.cnrs.fr/inc</ref>
          </desc>
        </org>
        <org type="regroupinstitution" xml:id="struct-441569" status="VALID">
          <idno type="IdRef">02636817X</idno>
          <idno type="ISNI">0000000122597504</idno>
          <idno type="ROR">https://ror.org/02feahw73</idno>
          <orgName>Centre National de la Recherche Scientifique</orgName>
          <orgName type="acronym">CNRS</orgName>
          <date type="start">1939-10-19</date>
          <desc>
            <address>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.cnrs.fr/</ref>
          </desc>
        </org>
      </listOrg>
    </back>
  </text>
</TEI>