• Formula : TiFe
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.976
    b = 2.976
    c = 2.976
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 20
  • Band gap = 0.0 eV
    Direct Gap = 0.017 eV
    Metallicity = 0.224
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The constitution of metastable titanium-rich Ti-Fe alloys: An order-disorder transition,
    Metallurgical Transactions 3, 627 (1972)

Band structure with spin-orbit coupling