• Formula : Ba2PdO3
  • Space Group : Immm (71)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 13.335
    b = 4.08
    c = 3.8362
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 56
  • Band gap = 0.0 eV
    Direct Gap = 0.488 eV
    Metallicity = 0.043
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and ab-initio structure determination from X-ray powder data of Ba~2~ Pd O~3~ with sevenfold coordinated Ba^2+^. Structural correlations with K~2~ Ni F~4~ and Ba~2~ Ni F~6~,
    European Journal of Solid State Inorganic Chemistry 25, 237 (1988)

Band structure with spin-orbit coupling