• Formula : P4SeO7
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.877
    b = 7.202
    c = 8.302
    α = 92.93
    β = 104.23
    γ = 94.46
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 136
  • Band gap = 3.5481 eV
    Direct Gap = 3.651 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 405209

Band structure with spin-orbit coupling