• Formula : Te2Ir
  • Space Group : Pa3 (205)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.5547
    b = 6.5547
    c = 6.5547
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 116
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.686
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Theoretical study of possible iridium ditelluride phases attainable under high pressure,
    Journal of Solid State Chemistry 162, 63 (2001)

Band structure with spin-orbit coupling