• Formula : NiO2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.8754
    b = 2.8141
    c = 5.582
    α = 90.0
    β = 125.836
    γ = 90.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 22
  • Band gap = 0.9834 eV
    Direct Gap = 1.142 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    In situ structural and electrochemical study of Ni1-x Cox O2 metastable oxides prepared by soft chemistry,
    Journal of Solid State Chemistry 147, 410 (1999)

Band structure with spin-orbit coupling