• Formula : KNaSO4
  • Space Group : P3m1 (156)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.6066
    b = 5.6066
    c = 7.177
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 96
  • Band gap = 5.0638 eV
    Direct Gap = 5.136 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structures of potassium sodium sulphate and tripotassium sodium disulphate,
    Acta Crystallographica, Section B 36, 919 (1980)

Band structure with spin-orbit coupling