• Formula : ZrNi
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.268
    b = 9.937
    c = 4.101
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 28
  • Band gap = 0.0 eV
    Direct Gap = 0.004 eV
    Metallicity = 0.389
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structures of Ni Zr2, Ni Zr and their hafnium analogs,
    Acta Crystallographica (1,1948-23,1967) 15, 252 (1962)

Band structure with spin-orbit coupling