• Formula : NaI
  • Space Group : I4_1/amd (141)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.322
    b = 5.322
    c = 11.93
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 32
  • Band gap = 1.0237 eV
    Direct Gap = 1.101 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of sodium periodate _cod_database_code 1010624,
    Journal of the American Chemical Society 48, 2327 (1927)

Band structure with spin-orbit coupling