• Formula : LiBi(PdO2)2
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.9109
    b = 6.9109
    c = 4.3557
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 156
  • Band gap = 0.3386 eV
    Direct Gap = 0.881 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Complex Palladium Oxides. V. Crystal Structure of Li Bi Pd~2~ O~4~: An Example of Three Different Fourfold Coordinations of Cations,
    Journal of Solid State Chemistry 81, 58 (1989)

Band structure with spin-orbit coupling