• Formula : Nb3Ir
  • Space Group : Pm-3n (223)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.134
    b = 5.134
    c = 5.134
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 112
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.558
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The niobium (columbium)-iridium constitution diagram,
    Transactions of the Metallurgical Society of Aime 230, 1268 (1964)

Band structure with spin-orbit coupling