• Formula : HfB4Ir3
  • Space Group : P6_3/m (176)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.548
    b = 7.548
    c = 3.487
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 150
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.587
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Zr Ir3 B4,
    Acta Crystallographica B (24,1968-38,1982) 34, 721 (1978)

Band structure with spin-orbit coupling