• Formula : PbF4
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.247
    b = 4.247
    c = 8.03
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 42
  • Band gap = 2.2131 eV
    Direct Gap = 2.413 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur von Sn F4 und Pb F4,
    Naturwissenschaften 49, 254 (1962)

Band structure with spin-orbit coupling