• Formula : Ba2PdF6
  • Space Group : Cmce (64)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 17.09
    b = 6.163
    c = 6.158
    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 = 1.8177 eV
    Direct Gap = 1.818 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of new palladium fluorides A2 Pd F6 and A A' Pd F6 (A(2+) = Ba(2+), Sr(2+), Pb(2+)),
    Journal of Solid State Chemistry 148, 242 (1999)

Band structure with spin-orbit coupling