• Formula : Rb2PdC2
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.3581
    b = 5.3581
    c = 5.2888
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 44
  • Band gap = 1.5508 eV
    Direct Gap = 1.551 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ternaere Alkalimetall-Uebergangsmetall-Acetylide der Zusammensetzung A2 M C2 mit A = Rb, Cs und M = Pd, Pt,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 627, 1231 (2001)

Band structure with spin-orbit coupling