• Formula : TaIr
  • Space Group : Pmma (51)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 13.661
    b = 2.83
    c = 4.803
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 180
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.863
    Topological Z2 indices ν = (0;100)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The constitution diagram tantalum-iridium,
    Transactions of the Metallurgical Society of Aime 227, 1401 (1963)

Band structure with spin-orbit coupling