• Formula : YI3
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 7.4864
    b = 7.4864
    c = 20.88
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 64
  • Band gap = 2.4264 eV
    Direct Gap = 2.773 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Yttrium triiodide, YI~3~,
    Acta Crystallographica Section E 61, i151 (2005)

Band structure with spin-orbit coupling