• Formula : TiNi
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.646
    b = 4.108
    c = 2.898
    α = 90.0
    β = 97.78
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 44
  • Band gap = 0.0 eV
    Direct Gap = 0.016 eV
    Metallicity = 0.581
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of the martensite in Ti-49.2 at.% alloy analyzed by the single crystal X-ray diffraction method,
    Acta Metallurgica 33, 2049 (1985)

Band structure with spin-orbit coupling