“…Among them, tantalum borides are a group of materials with outstanding properties such as chemical inertness, high hardness, wear resistance, good thermal and electrical conductivity. Therefore, diverse experimental and theoretical investigations have been carried out for tantalum borides [14][15][16][17][18][19][20][21][22][23][24][25]. Experimentally, Ta 2 B was the first reported tantalum boride with tetragonal Al 2 Cu-type structure (I4/mcm, a=5.783Å, c=4.866Å) [18], while the stoichiometry of Ta 2 B could not be determined accurately at that time.…”