• Formula : Ni3S2
  • Space Group : R32 (155)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.0821
    b = 4.0821
    c = 4.0821
    α = 89.475
    β = 89.475
    γ = 89.475
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 42
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.545
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of heazlewoodite, and metallic bonds in sulfide minerals,
    American Mineralogist 62, 341 (1977)

Band structure with spin-orbit coupling