• Formula : Ni3S4
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.457
    b = 9.457
    c = 9.457
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 108
  • Band gap = 0.0 eV
    Direct Gap = 0.198 eV
    Metallicity = 0.596
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    X-ray studies on the binary system Ni-S Note: spinel structure Locality: synthetic,
    Arkiv for Mineralogi och Geologi 24, 1 (1947)

Band structure with spin-orbit coupling