• Formula : Zr5Pb3
  • Space Group : P6_3/mcm (193)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.529
    b = 8.529
    c = 5.852
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 124
  • Band gap = 0.0 eV
    Direct Gap = 0.010 eV
    Metallicity = 0.548
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Roentgnographische Untersuchungen in den Systemen: Zirkonium Zinn und Zirkonium-Blei,
    Monatshefte fuer Chemie (-108,1977) 84, 169 (1953)

Band structure with spin-orbit coupling