• Formula : NaSO2
  • Space Group : P2/c (13)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.404
    b = 6.559
    c = 6.586
    α = 90.0
    β = 119.51
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 108
  • Band gap = 2.6817 eV
    Direct Gap = 2.684 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structure of sodium dithionite and the nature of the dithionite ion,
    Acta Crystallographica (1,1948-23,1967) 9, 579 (1956)

Band structure with spin-orbit coupling