• Formula : Zn(BIr)2
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.9631
    b = 2.9631
    c = 12.6208
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 52
  • Band gap = 0.0 eV
    Direct Gap = 0.063 eV
    Metallicity = 0.027
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellung und Kristallstrukturen der Zink-Iridiumboride ZnIr4B3, Zn6Ir11B6-x, ZnIr2B2 und Zn2Ir2B,
    Journal of Alloys Compd. 183, 363 (1992)

Band structure with spin-orbit coupling