• Formula : Pb3SO6
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.168
    b = 5.771
    c = 8.036
    α = 90.0
    β = 102.4
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 168
  • Band gap = 2.7642 eV
    Direct Gap = 2.875 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Kristallstruktur von alpha-(Pb O)2 Pb (S O4),
    Zeitschrift fuer Kristallographie (149,1979-) 156, 209 (1981)

Band structure with spin-orbit coupling