• Formula : Ti5FeSb2
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.4423
    b = 10.4423
    c = 5.2131
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 156
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.603
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The titanium - iron - antimony ternary system and the crystal and electronic structure of the interstitial compound Ti5 Fe Sb2,
    Journal of Alloys Compd. 349, 164 (2003)

Band structure with spin-orbit coupling