• Formula : K2NiO2
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.9528
    b = 3.9528
    c = 12.8384
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 40
  • Band gap = 0.0 eV
    Direct Gap = 0.056 eV
    Metallicity = 0.246
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Eine Bemerkung ueber K2 (Ni O2),
    Documenta Chemica Yugoslavica. Croatica Chemica Acta 57, 537 (1984)

Band structure with spin-orbit coupling