• Formula : PbI2
  • Space Group : P3m1 (156)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.557
    b = 4.557
    c = 48.853
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 21
    Total number of electrons per primitive cell = 196
  • Band gap = 1.4109 eV
    Direct Gap = 1.411 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 23763

Band structure with spin-orbit coupling