• Formula : Cs3H(SeO4)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.8921
    b = 6.3864
    c = 8.4441
    α = 90.0
    β = 112.422
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 88
  • Band gap = 4.4215 eV
    Direct Gap = 4.457 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural study of the low-temperature phase transition in Cs~3~D(SeO~4~)~2~,
    Acta Crystallographica Section B 48, 633 (1992)

Band structure with spin-orbit coupling