• Formula : K2PbO3
  • Space Group : P6_3/mcm (193)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.958
    b = 5.958
    c = 12.39
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 200
  • Band gap = 1.4768 eV
    Direct Gap = 1.514 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Evolution structurale sous haute pression des phases K2 M O3 (M= Zr, Hf, Sn, Pb),
    Journal of Solid State Chemistry 19, 87 (1976)

Band structure with spin-orbit coupling