• Formula : NaSO4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.78
    b = 5.575
    c = 6.091
    α = 101.871
    β = 103.337
    γ = 97.418
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 78
  • Band gap = 3.9204 eV
    Direct Gap = 3.927 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Sodium peroxodisulfate,
    Acta Crystallographica Section E 62, i44 (2006)

Band structure with spin-orbit coupling