• Formula : CsP(HO2)2
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.9293
    b = 6.522
    c = 4.849
    α = 90.0
    β = 106.69
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 80
  • Band gap = 5.2962 eV
    Direct Gap = 5.388 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 79609

Band structure with spin-orbit coupling