• Formula : Pb5(SI3)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 14.338
    b = 4.437
    c = 14.552
    α = 90.0
    β = 98.04
    γ = 90.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 124
  • Band gap = 1.2818 eV
    Direct Gap = 1.326 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 25304

Band structure with spin-orbit coupling