• Formula : NiO
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.1099
    b = 2.9556
    c = 2.9514
    α = 90.0
    β = 125.2
    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)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 246910

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes