• Formula : Rb2PdCl6
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.99
    b = 9.99
    c = 9.99
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 78
  • Band gap = 0.9163 eV
    Direct Gap = 0.957 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Krystallstruktur des Ammonium-, Kalium-, Rubidium- und Caesiumpalladiumhexachlorids und -bromids,
    Recueil des Travaux Chimiques des Pays-Bas et de la Belgique 57, 964 (1938)

Band structure with spin-orbit coupling