• Formula : PbF2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.44
    b = 3.899
    c = 7.651
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 112
  • Band gap = 3.9763 eV
    Direct Gap = 4.204 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neutron diffraction investigation of orthorhombic lead(II) fluoride,
    Acta Crystallographica (1,1948-23,1967) 22, 744 (1967)

Band structure with spin-orbit coupling