• Formula : Pb3SeO5
  • Space Group : Cmc2_1 (36)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.5384
    b = 10.7452
    c = 5.7577
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 156
  • Band gap = 2.4974 eV
    Direct Gap = 2.498 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Plumboselite, Pb3O2(SeO3), a new oxidation-zone mineral from Tsumeb, Namibia,
    Mineralogy and Petrology 101, 75 (2011)

Band structure with spin-orbit coupling