• Formula : CsSO3
  • Space Group : P6_3mc (186)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.35658
    b = 6.35658
    c = 11.5391
    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 = 5.8133 eV
    Direct Gap = 5.813 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Piezoelectric Cs2 S2 O6. Room temperature crystal structure,
    Journal of Chemical Physics 73, 1432 (1980)

Band structure with spin-orbit coupling