• Formula : Y6NiI10
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.4904
    b = 9.499
    c = 7.5702
    α = 97.056
    β = 105.096
    γ = 107.54
  • Number of atoms per primitive cell = 17
    Total number of electrons per primitive cell = 146
  • Band gap = 0.3842 eV
    Direct Gap = 0.497 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Nickel hexayttrium decaiodide, [NiY~6~]I~10~,
    Acta Crystallographica Section E 70, i26 (2014)

Band structure with spin-orbit coupling