• Formula : Cs2PSe5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.3587
    b = 7.4546
    c = 10.142
    α = 85.938
    β = 88.055
    γ = 85.609
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 106
  • Band gap = 1.52 eV
    Direct Gap = 1.622 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 418434

Band structure with spin-orbit coupling