• Formula : PBr3O
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.467
    b = 9.938
    c = 6.192
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 3.3896 eV
    Direct Gap = 3.488 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 P O Br3. Space group and refinement by least squares,
    Acta Crystallographica B (24,1968-38,1982) 27, 1678 (1971)

Band structure with spin-orbit coupling