• Formula : PCl5
  • Space Group : P4/n (85)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.22
    b = 9.22
    c = 7.44
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 160
  • Band gap = 2.1286 eV
    Direct Gap = 2.129 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 26048

Band structure with spin-orbit coupling