• Formula : PbSO4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.9549
    b = 8.472
    c = 5.3973
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 176
  • Band gap = 3.6491 eV
    Direct Gap = 3.860 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Rigid-body character of the SO4 groups in celestine, anglesite and barite,
    The Canadian Mineralogist 36, 1053 (1998)

Band structure with spin-orbit coupling