• Formula : TiFe2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.785
    b = 4.785
    c = 7.799
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 112
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.479
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Atomic arrangement in the homogeneity range of the Laves phases Zr Fe2 and Ti Fe2,
    Physica Status Solidi 23, 475 (1967)

Band structure with spin-orbit coupling