• Formula : PBr5
  • Space Group : Pbcm (57)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.62
    b = 16.91
    c = 8.29
    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 = 2.1153 eV
    Direct Gap = 2.243 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of phosphorus pentabromide,
    Recueil des Travaux Chimiques des Pays-Bas et de la Belgique 62, 167 (1943)

Band structure with spin-orbit coupling