• Formula : Fe(NiS2)2
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.465
    b = 9.465
    c = 9.465
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 104
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.877
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal chemistry of iron-nickel thiospinels Note: structure from ICSD,
    American Mineralogist 70, 1036 (1985)

Band structure with spin-orbit coupling