• Formula : Cr3S4
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.694
    b = 3.428
    c = 11.272
    α = 90.0
    β = 91.5
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 66
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.538
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

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

Band structure with spin-orbit coupling