• Formula : Na2SO4
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.59
    b = 8.93
    c = 6.98
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 96
  • Band gap = 5.0257 eV
    Direct Gap = 5.223 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 Sulfate III,
    Journal of Chemical Physics 8, 290 (1940)

Band structure with spin-orbit coupling