• Formula : NiSO4
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.155
    b = 7.842
    c = 6.338
    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 = 0.010 eV
    Metallicity = 0.096
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    On the structure of anhydrous nickel sulfate,
    Acta Crystallographica (1,1948-23,1967) 11, 306 (1958)

Band structure with spin-orbit coupling