Comparing the compression behavior of the antiperovskites CePt3Si, CePt3B, and YPt3B from combined X-ray diffraction experiments and density functional theory

<p>DFT data for the paper:</p> <p><strong>Comparing the compression behavior of the antiperovskites CePt3Si, CePt3B, and YPt3B from combined X-ray diffraction experiments and density functional theory</strong></p> <p><em>Emma Ehrenreich-Petersen (a) , Morten B. Nielsen (a,b) , Davide Ceresoli (c), Martin Ottesen (a) , Paraskevas Parisiades (d) , Martin Bremholm (a)</em><br><br>(a) Department of Chemistry and iNANO, Aarhus University, Langelandsgade 140, 8000, Aarhus C, Denmark<br>(b) Danish Technological Institute, Kongsvang All&eacute; 29, 8000, Aarhus C, Denmark<br>(c) Consiglio Nazionale delle Ricerche - Istituto di Scienze e Tecnologie Chimiche &ldquo;G. Natta&rdquo; (CNR-SCITEC), via Golgi 19, 20133, Milano, Italy<br>(d) Sorbonne Universit&eacute;, Institut de Min&eacute;ralogie, de Physique des Mat&eacute;riaux et de Cosmochimie, CNRS/MNHN/IRD (UMR 7590), 4 Place Jussieu, 75005, Paris, France</p>