• Formula : CsGa2Au3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 13.511
    b = 5.614
    c = 7.146
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 272
  • Band gap = 0.0 eV
    Direct Gap = 0.031 eV
    Metallicity = 0.373
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Three Alkali-Metal-Gold-Gallium Systems. Ternary Tunnel Structures and Some Problems with Poorly Ordered Cations,
    Inorganic Chemistry 51, 7711 (2012)

Band structure with spin-orbit coupling