• Formula : ZrNi3
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.327
    b = 5.327
    c = 4.321
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 68
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.335
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure cristalline de compose Ni3 Zr,
    Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie B 280, 43 (1975)

Band structure with spin-orbit coupling