• Formula : Cr2S3
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.937
    b = 5.937
    c = 16.698
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 92
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.349
    Topological Z2 indices ν = (1;111)
  • 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