• Formula : ZrNi4Sn
  • Space Group : F-43m (216)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.818
    b = 6.818
    c = 6.818
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 58
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.298
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Study of substitution in the systems U Ni5-x Mx and Zr Ni5-x Mx (M= In, Sn, Zn),
    Journal of Nuclear Materials 96, 141 (1981)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes