• Formula : Ti
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.97
    b = 2.97
    c = 4.72
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 24
  • Band gap = 0.0 eV
    Direct Gap = 0.015 eV
    Metallicity = 0.398
    Topological Z2 indices ν = (1;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of titanium, zirconium, cerium, thorium and osmium Locality: synthetic, known as the alpha phase,
    Physical Review 18, 88 (1921)

Band structure with spin-orbit coupling