• Formula : Rb2PdI6
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.185
    b = 11.185
    c = 11.185
    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 = 0.0 eV
    Direct Gap = 0.222 eV
    Metallicity = 0.082
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zwei neue Iodopalladate mit gleicher Summenformel: Rb2 Pd I4 * I2 -ein neuer Strukturtyp mit eingelagerten I2-Molekuelen - und Rb2 Pd I6,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 626, 202 (2000)

Band structure with spin-orbit coupling