• Formula : Pb(CS)2
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.964447
    b = 8.964447
    c = 3.957573
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 102
  • Band gap = 0.7085 eV
    Direct Gap = 0.710 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Semiconducting Lead-Sulfur-Organic Network Solids,
    Journal of the American Chemical Society 130, 14 (2008)

Band structure with spin-orbit coupling