• Formula : TiNi
  • Space Group : P-3 (147)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.341
    b = 7.341
    c = 5.26996
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 198
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.890
    Topological Z2 indices ν = (1;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Texture and structural refinement using neutron diffraction data from molybdite (MoO3) and calcite (CaCO3) powders and a Ni-rich Ni50.7Ti49.30 alloy Note: Aged,
    Powder Diffraction 24, 315 (2009)

Band structure with spin-orbit coupling