Investigation of electronic structure of the H.C.P. Ni 75 Nb 25 MX phase

The total energy and electronic structure of the Ni 75 Nb 25 MX phase with a h.c.p. structure have been calculated by means of discrete variational Xα (DV‐Xα) method. The total energy of this metastable crystalline phase was calculated as a function of lattice constant α. The predicted lattice constants agree well with the experimental result. The calculation gives an interpretation of the nature of bonds of this MX phase.