• Formula : As3Ir
  • Space Group : Im3 (204)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.4673
    b = 8.4673
    c = 8.4673
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 128
  • Band gap = 0.2733 eV
    Direct Gap = 0.273 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Compounds with the skutterudite type crystal structure. III. Structural data for arsenides and antimonides,,
    Acta Chemica Scandinavica A 28, 99 (1974)

Band structure with spin-orbit coupling