• Formula : ZrZn
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.336
    b = 3.336
    c = 3.336
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 16
  • Band gap = 0.0 eV
    Direct Gap = 0.085 eV
    Metallicity = 0.440
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Transformations of non-equilibrium dentrite shapes in the growths of the Zn Zr phase in cast alloys of the Mg-Zn-Zr system,
    Kristallografiya 14, 163 (1969)

Band structure with spin-orbit coupling