• Formula : KPd2O3
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.073
    b = 6.073
    c = 18.777
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 126
  • Band gap = 0.084 eV
    Direct Gap = 0.485 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ordering of Pd2+ and Pd4+ in the Mixed-Valent Palladate KPd2O3,
    Inorganic Chemistry 49, 1295 (2010)

Band structure with spin-orbit coupling