“…4 Some promising candidates, such as OsB 2 , Ir 4 B 5 , ReB 2 , WB 4 , TaC, ReC, ReC 2 , Zr 3 N 4 , and Mo 3 N 5 have been experimentally synthesized and studied. [5][6][7][8][9][10][11][12][13] Firstprinciples density functional theory (DFT) calculations are a powerful tool for predicting the structural, electronic, elastic, and thermodynamic properties of carbides, nitrides and borides with transition-metal elements in a large region of the periodic table. [14][15][16][17][18][19][20][21][22][23] However, the study of transition-metal phosphides (TMPs), especially noble-metal phosphides, is relatively limited.…”