• Formula : Ti
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.6
    b = 4.6
    c = 2.82
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 36
  • Band gap = 0.0 eV
    Direct Gap = 0.027 eV
    Metallicity = 0.122
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Observation of omega-titanium in a composite hard facing alloy based on fine-grain diamonds Locality: synthetic Sample: at P = 4 GPa, known as the omega phase,
    Fizika Metallov i Metallovedenie 36, 200 (1973)

Band structure with spin-orbit coupling