• Formula : Zr3Ir
  • Space Group : I-42m (121)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.788
    b = 10.788
    c = 5.662
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 116
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.664
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zr3 Ir with tetragonal alpha-V3 S structure,
    Acta Crystallographica C (39,1983-) 41, 820 (1985)

Band structure with spin-orbit coupling