• Formula : NaN3
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.481
    b = 5.481
    c = 5.481
    α = 38.72
    β = 38.72
    γ = 38.72
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 24
  • Band gap = 4.3404 eV
    Direct Gap = 4.749 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Configuration of the Azide Ion,
    Journal of the American Chemical Society 58, 779 (1936)

Band structure with spin-orbit coupling