• Formula : KSO4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.1
    b = 6.83
    c = 5.4
    α = 106.9
    β = 90.17
    γ = 102.6
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 78
  • Band gap = 0.4677 eV
    Direct Gap = 0.523 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 Potassium Persulfate K~2~ S~2~ O~8~,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 91, 129 (1935)

Band structure with spin-orbit coupling