• Formula : ZnB3Ir4
  • Space Group : Pmmm (47)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.7998
    b = 23.177
    c = 2.8196
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 178
  • Band gap = 0.0 eV
    Direct Gap = 0.013 eV
    Metallicity = 0.860
    Topological Z2 indices ν = (0;010)
  • 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