• Formula : CuAu3
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.98
    b = 3.98
    c = 3.98
    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 = 0.000 eV
    Metallicity = 0.547
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    X-ray study of ordered phase formation in Au31.6 Cu68.4, Au50 Cu50 and Au75 Cu25,
    Journal of Alloys Compd. 176, 133 (1991)

Band structure with spin-orbit coupling