High-Pressure Mg–Sc–H Phase Diagram and Its Superconductivity from First-Principles Calculations

Peng Song,1 Zhufeng Hou,2 Pedro Baptista de Castro,3, 4 Kousuke Nakano,1, 5 Kenta Hongo,6 Yoshihiko Takano,3, 4 and Ryo Maezono1 1School of Information Science, JAIST, Asahidai 1-1, Nomi, Ishikawa 923-1292, Japan 2State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China 3National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan 4University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan 5International School for Advanced Studies (SISSA), Via Bonomea 265, 34136, Trieste, Italy 6Research Center for Advanced Computing Infrastructure, JAIST, Asahidai 1-1, Nomi, Ishikawa 923-1292, Japan (Dated: September 16, 2021)