• Formula : Ca2PbO4
  • Space Group : Pbam (55)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.832
    b = 9.766
    c = 3.375
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 116
  • Band gap = 1.7129 eV
    Direct Gap = 1.926 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Kristallstruktur von Ca2 Pb O4,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 607, 128 (1992)

Band structure with spin-orbit coupling