Structural stability of ternary C22–Zr6X2Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and C22–Zr6Sn2T′ (T′=Fe, Co, Ni, Cu) compounds

•Structural stability of Zr6X2T′ compounds (X: p element, T′: late transition metal) in the Fe2P-type structure.•First principles calculation of lattice parameters and enthalpies of formation.•Electronic densities of state in the series Zr6Sn2T′ (T′=Fe, Co, Ni, Cu).•Electronic densities of state in the series Zr6X2Co (X=Al, Ga, Sn, As, Sb, Bi, Te).

The crystal and electronic structures, and the thermodynamic properties of Zr6X2Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and Zr6Sn2T′ (T′=Fe, Co, Ni, Cu) ternary compounds in the Fe2P-type structure have been investigated by means of first principle calculations. The calculated structural parameters are in good agreement with the experimental data. The total electronic densities of states as well as the Bader charges of the atoms have been computed. Both electronic and size effects allow to explain the stability of the ternary Zr6X2Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and Zr6Sn2T′ (T′=Fe, Co, Ni, Cu) compounds.

Graphical abstractValence charge electronic localization function (ELF) calculated for Zr6Sb2Co compound.Figure optionsDownload full-size imageDownload as PowerPoint slide