An ab initio study of the structural, electronic, and thermodynamic properties of Ti6Si2B and Ti6Ge2B with Fe2P -type structure

The crystal and electronic structures, and the thermodynamic properties of Ti6Si2B and Ti6Ge2B ternary compounds with Fe2P-type structure have been investigated by means of first-principles calculations. The calculated structural parameters are found to be in very good agreement with experimental data. The enthalpies of formation at T = 0 K of Ti6Si2B and Ti6Ge2B are −62.5 and −59.9 kJ/mol of atoms, respectively. The total electronic densities of states have been computed.