• Formula : PbSO3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.505
    b = 5.333
    c = 6.405
    α = 90.0
    β = 106.24
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 76
  • Band gap = 2.8374 eV
    Direct Gap = 2.837 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of scotlandite, PbSO3 Locality: Susanna mine, Leadhills, Lanarkshire, Scotland,
    Tschermaks Mineralogische und Petrographische Mitteilungen 34, 289 (1985)

Band structure with spin-orbit coupling