• Formula : K2S2O7
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 12.454
    b = 7.3255
    c = 7.2985
    α = 90.0
    β = 92.65
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 144
  • Band gap = 5.7762 eV
    Direct Gap = 5.796 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    In Situ Crystallography of KHSO4: Probing the Kinetic Pathway for the Evolution of a Pyrolysis Reaction in the Crystalline State,
    Inorganic Chemistry 47, 8613 (2008)

Band structure with spin-orbit coupling