• Formula : CoS2
  • Space Group : Pa3 (205)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.5385
    b = 5.5385
    c = 5.5385
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 116
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.653
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Charge densities in CoS2 and NiS2 (pyrite structure) Note: multipole model Locality: synthetic,
    Acta Crystallographica, Section B 47, 650 (1991)

Band structure with spin-orbit coupling