• Formula : P
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.2
    b = 9.2
    c = 7.4
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 20
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.310
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal Structure of Phosphorus Pentachloride _cod_database_code 1010411,
    Nature 145, 149 (1940)

Band structure with spin-orbit coupling