• Formula : NiO
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.1872
    b = 4.1872
    c = 4.1872
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 16
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.631
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ordering of Nitrogen in Nickel Nitride Ni3N Determined by Neutron Diffraction,
    Inorganic Chemistry 40, 5818 (2001)

Band structure with spin-orbit coupling