• Formula : LiBIr
  • Space Group : Fddd (70)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.466
    b = 9.154
    c = 6.116
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 92
  • Band gap = 0.0 eV
    Direct Gap = 0.038 eV
    Metallicity = 0.253
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Li Ir B, Cu Ir B und Pd Ir B, ternaere Iridiumboride mit neuen, vom CaRh2B2-Typ abgeleiteten Strukturen,
    Journal of Alloys Compd. 205, 93 (1994)

Band structure with spin-orbit coupling