• Formula : PdSe2O5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 12.1976
    b = 5.55
    c = 7.1997
    α = 90.0
    β = 107.9
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 120
  • Band gap = 1.0614 eV
    Direct Gap = 1.064 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Selenium oxoanion compounds of palladium(II).,
    Inorganic chemistry 46, 5686 (2007)

Band structure with spin-orbit coupling