Predicting the stability and electronic properties of alkali-ion metal aurides

Anionic transition metals are present in compounds as AuCs and AuRb with CsCl structure; Cs₃AuO and Rb₃AuO ternary oxides, PtBa as an anisotropic conductor, as well as other barium platinides. All these compounds have in common is the coexistence of low electronegative alkali metals or alkaline earth metals elements (Cs, Rb, or Ba), and late transition metals (Pt or Au) with high electron affinities: 2.12 and 2.30 eV respectively.
In this study we apply density functional theory with PBE+SOC fuctionals to propose the existence of a new family of alkali-ion metal aurides with a general formula A_xMAu₆ (x= 2 or 4, A = K, Rb, Cs; M = Ti or Pb) and discuss the composition, stability, energetics, and electronic structure through of phonon dispersions, electronic band structures and Bader’s charge analysis.