• Formula : NiAs2
  • Space Group : Pa3 (205)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.77
    b = 5.77
    c = 5.77
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 0.0 eV
    Direct Gap = 0.013 eV
    Metallicity = 0.319
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The synthesis of iridium disulfide and nickel diarsenide having the pyrite structure Locality: synthetic,
    Inorganic Chemistry 7, 389 (1968)

Band structure with spin-orbit coupling