• Formula : CuAu
  • Space Group : P4/mmm (123)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.975
    b = 3.975
    c = 3.685
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 22
  • Band gap = 0.0 eV
    Direct Gap = 0.034 eV
    Metallicity = 0.659
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Roentgenographische und elektrische Untersuchungen des Cu Au-Systems,
    Annalen der Physik 5, 1 (1936)

Band structure with spin-orbit coupling