• Formula : Cu3Au
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.74
    b = 3.74
    c = 3.74
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 44
  • Band gap = 0.0 eV
    Direct Gap = 0.018 eV
    Metallicity = 0.575
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Copper-gold alloy, Cu3Au,
    Crystal Structures 1973, 89 (1973)

Band structure with spin-orbit coupling