• Formula : Li2PdO2
  • Space Group : Immm (71)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.74
    b = 2.975
    c = 9.354
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 36
  • Band gap = 1.3852 eV
    Direct Gap = 1.861 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, structure and stability of phases in the system Li2 O-Pd-O2,
    Journal of Solid State Chemistry 6, 329 (1973)

Band structure with spin-orbit coupling