• Formula : Na2SO3
  • Space Group : P-3 (147)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.441
    b = 5.441
    c = 6.133
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 84
  • Band gap = 4.0495 eV
    Direct Gap = 4.171 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Lattice of Anhydrous Sodium Sulphite,Na~2~ S O~3~,
    Physical Review (1,1893-132,1963/141,1966-188,1969) 37, 1295 (1931)

Band structure with spin-orbit coupling