• Formula : CsAu3S2
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.192
    b = 6.192
    c = 5.08
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 54
  • Band gap = 1.6491 eV
    Direct Gap = 1.649 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structures of Cs Au3 S2, Rb Au3 S2 and Cs Au3 Se2 and their relationship to the Cs Cu3 S2 structure type,
    Journal of Alloys Compd. 243, 1 (1996)

Band structure with spin-orbit coupling