• Formula : PbSeO3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.91
    b = 5.48
    c = 4.51
    α = 90.0
    β = 112.83
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 76
  • Band gap = 2.6043 eV
    Direct Gap = 2.604 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur von Molybdomenit, Pb Se O3,
    Tschermaks Mineralogische und Petrographische Mitteilungen (-1978) 17, 196 (1972)

Band structure with spin-orbit coupling