• Formula : CsSO3
  • Space Group : P-62c (190)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.326
    b = 6.326
    c = 11.535
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 132
  • Band gap = 0.0 eV
    Direct Gap = 0.025 eV
    Metallicity = 0.071
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur von Caesiumdithionat, Cs2 S2 O6 _cod_database_code 1010303,
    Zeitschrift fur Physikalische Chemie, Abteilung B: Chemie der 18, 327 (1932)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes