• Formula : ZrPd3
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.612
    b = 5.612
    c = 9.235
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 232
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.523
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Close-packed ordered structures in binary A B3 alloys of transition elements,
    Transactions of the Metallurgical Society of Aime 215, 976 (1959)

Band structure with spin-orbit coupling