• Formula : PbCO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.179
    b = 8.492
    c = 6.141
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 144
  • Band gap = 3.204 eV
    Direct Gap = 3.213 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neutron single-crystal refinement of cerussite, PbCO3, and comparison with other aragonite-type carbonates Locality: Pribram, Czech Republic,
    Zeitschrift fur Kristallographie 199, 67 (1992)

Band structure with spin-orbit coupling