• Formula : Mg3Ir
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.549
    b = 4.549
    c = 8.229
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 94
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.869
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Research on the alloys of noble metals with the more electropositive elements. V. Micrographic and X-ray examination of some Mg-Ir alloys,
    Journal of the Less-Common Metals 4, 16 (1962)

Band structure with spin-orbit coupling