• Formula : CuAuSe4
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.318
    b = 7.447
    c = 8.099
    α = 90.0
    β = 93.33
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 92
  • Band gap = 0.0 eV
    Direct Gap = 0.639 eV
    Metallicity = 0.074
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Au Cu Se4: a mixed polychalcogenide with (Se3)(2-) and Se(2-) anions,
    Inorganic Chemistry 40, 5913 (2001)

Band structure with spin-orbit coupling