• Formula : PbIF
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.2374
    b = 4.2374
    c = 8.8
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 56
  • Band gap = 1.4024 eV
    Direct Gap = 1.402 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Matlockite-type PbFI,
    Acta Crystallographica, Section E 57, i80 (2001)

Band structure with spin-orbit coupling