• Formula : Ni(N4O3)2
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.96
    b = 10.96
    c = 10.96
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 86
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.860
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The composition and crystal structure of nickel nitrate hexammoniate _cod_database_code 1010626,
    Journal of the American Chemical Society 44, 1260 (1922)

Band structure with spin-orbit coupling