• Formula : ZrSbPd
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.814
    b = 4.289
    c = 7.87
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 108
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.324
    Topological Z2 indices ν = (1;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Palladiumpnictide des Zirconiums und Hafniums mit einem Metall:Nichtmetall-Verhaeltnis von 2:1,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 626, 1393 (2000)

Band structure with spin-orbit coupling