• Formula : NaCNO
  • Space Group : R3m (160)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.44
    b = 5.44
    c = 5.44
    α = 38.37
    β = 38.37
    γ = 38.37
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 24
  • Band gap = 4.1504 eV
    Direct Gap = 4.294 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Sur la structure de l'isocyanate de sodium.,
    Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences (1884 - 1965) 206, 1309 (1938)

Band structure with spin-orbit coupling