Materials Data on BaBeGa by Materials Project

Abstract

BaBeGa is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Ga atoms. All Ba–Be bond lengths are 3.18 Å. All Ba–Ga bond lengths are 3.18 Å. Be is bonded to four equivalent Ba atoms to form BeBa4 tetrahedra that share corners with four equivalent GaBa4 tetrahedra, corners with twelve equivalent BeBa4 tetrahedra, and edges with six equivalent GaBa4 tetrahedra. Ga is bonded to four equivalent Ba atoms to form GaBa4 tetrahedra that share corners with four equivalent BeBa4 tetrahedra, corners with twelve equivalent GaBa4 tetrahedra, and edges with six equivalent BeBa4 tetrahedra.