Materials Data on HfGaAu by Materials Project

Abstract

HfAuGa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ga atoms. All Hf–Au bond lengths are 2.90 Å. All Hf–Ga bond lengths are 3.18 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ga atoms. All Hf–Au bond lengths are 3.17 Å. All Hf–Ga bond lengths are 2.89 Å. Au is bonded in a 10-coordinate geometry to six Hf, one Au, and three equivalent Ga atoms. The Au–Au bond length is 2.87 Å. All Au–Ga bond lengths are 2.58 Å. Ga is bonded in a 3-coordinate geometry to six Hf, three equivalent Au, and one Ga atom. The Ga–Ga bond length is 2.83 Å.