• Formula : Cr2NiS4
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.94
    b = 3.42
    c = 11.14
    α = 90.0
    β = 91.05
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 62
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.389
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Etude par Diffraction neutronique de Cr~2~ Ni S~4~,
    Journal de Physique (Paris) 27, 619 (1966)

Band structure with spin-orbit coupling