• Formula : PCl5
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.7982
    b = 8.4765
    c = 12.3684
    α = 90.0
    β = 92.751
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 120
  • Band gap = 2.0426 eV
    Direct Gap = 2.128 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 76731

Band structure with spin-orbit coupling