• Formula : PbI2
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.59
    b = 4.59
    c = 6.78
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 28
  • Band gap = 1.1015 eV
    Direct Gap = 2.099 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    On the crystal structure of lead-iodide,
    Proceedings of the Koninklijke Nederlandse Academie van Wetenschappen 29, 431 (1926)

Band structure with spin-orbit coupling