• Formula : Cs2PdCl4
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.529
    b = 10.31
    c = 9.46
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 128
  • Band gap = 1.6548 eV
    Direct Gap = 1.655 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cs2 (Pd Cl4) - neue Ergebnisse zu einer "altbekannten" Verbindung,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 628, 1708 (2002)

Band structure with spin-orbit coupling