• Formula : P2S7
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.032
    b = 6.512
    c = 11.095
    α = 82.62
    β = 89.2
    γ = 85.28
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 104
  • Band gap = 1.8252 eV
    Direct Gap = 1.896 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 423062

Band structure with spin-orbit coupling