Materials Data on HfMoSe by Materials Project

Abstract

HfMoSe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Mo and four equivalent Se atoms. All Hf–Mo bond lengths are 2.75 Å. All Hf–Se bond lengths are 2.75 Å. Mo is bonded to four equivalent Hf atoms to form distorted MoHf4 tetrahedra that share corners with four equivalent SeHf4 tetrahedra, corners with twelve equivalent MoHf4 tetrahedra, and edges with six equivalent SeHf4 tetrahedra. Se is bonded to four equivalent Hf atoms to form distorted SeHf4 tetrahedra that share corners with four equivalent MoHf4 tetrahedra, corners with twelve equivalent SeHf4 tetrahedra, and edges with six equivalent MoHf4 tetrahedra.