• Formula : PbF3
  • Space Group : P-4c2 (116)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.201
    b = 5.201
    c = 9.046
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 140
  • Band gap = 0.6313 eV
    Direct Gap = 0.631 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 23467

Band structure with spin-orbit coupling