• Formula : Ni(N3Cl)2
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.15
    b = 10.15
    c = 10.15
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 54
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.367
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Raumgitter von Komplexsalzen _cod_database_code 1010638,
    Dissertation ETH Zurich 1, 1 (1926)

Band structure with spin-orbit coupling