• Formula : Zr2Pd
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.3086
    b = 3.3086
    c = 10.8918
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 26
  • Band gap = 0.0 eV
    Direct Gap = 0.019 eV
    Metallicity = 0.616
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neutron powder diffraction and inelastic scattering study of structures of Zr2 Pd, Zr2 Pd D1.7 and Zr2 Pd D1.96,
    Journal of the Less-Common Metals 129, 77 (1987)

Band structure with spin-orbit coupling