• Formula : NiS2
  • Space Group : Pa3 (205)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.6765
    b = 5.6765
    c = 5.6765
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 88
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.619
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Deformationsdichten in CoS2 und NiS2 mit pyritstruktur Note: T = 145 K,
    Zeitschrift fur Kristallographie 186, 213 (1989)

Band structure with spin-orbit coupling