• Formula : Y(BIr)2
  • Space Group : Fddd (70)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.832
    b = 9.247
    c = 5.751
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 102
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.745
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ternaere Seltenerd-Iridiumboride SE Ir2 B2 (SE= Y, La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy) mit Ca Rh2 B2-Struktur,
    Journal of the Less-Common Metals 171, 119 (1991)

Band structure with spin-orbit coupling