• Formula : BaY2PdO5
  • Space Group : P4/mbm (127)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.523
    b = 6.523
    c = 5.831
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 160
  • Band gap = 2.2474 eV
    Direct Gap = 2.377 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of palladate Y~2~ Ba Pd O~5~ with square planar coordinated Pd^2+^,
    European Journal of Solid State Inorganic Chemistry 25, 111 (1988)

Band structure with spin-orbit coupling