• Formula : Cs2PbO2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 11.64
    b = 8.9
    c = 8.04
    α = 123.3
    β = 85.7
    γ = 120.4
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 176
  • Band gap = 1.5836 eV
    Direct Gap = 1.598 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 2268

Band structure with spin-orbit coupling