• Formula : Cr5S6
  • Space Group : P-31c (163)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.982
    b = 5.982
    c = 11.509
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 212
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.502
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structures of the chromium sulphides,
    Acta Crystallographica 10, 620 (1957)

Band structure with spin-orbit coupling