• Formula : Cs4Au6S5
  • Space Group : P31m (157)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 10.243
    b = 10.243
    c = 5.29
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 132
  • Band gap = 2.2096 eV
    Direct Gap = 2.241 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Preparation and crystal structures of the new gold rich thioauratesRb4 Au6 S5 and Cs4 Au6 S5,
    Journal of Alloys Compd. 243, 12 (1996)

Band structure with spin-orbit coupling