• Formula : CsPSO2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.784
    b = 7.889
    c = 8.61
    α = 95.55
    β = 114.57
    γ = 75.46
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 4.3524 eV
    Direct Gap = 4.352 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 20543

Band structure with spin-orbit coupling