• Formula : Pb2OF2
  • Space Group : P4_2/nmc (137)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.1546
    b = 8.1546
    c = 5.7218
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 192
  • Band gap = 2.9342 eV
    Direct Gap = 3.131 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    X-ray studies of lead oxide fluoride and related compounds,
    Chemica Scripta 10, 156 (1976)

Band structure with spin-orbit coupling