• Formula : TiB2
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.0292
    b = 3.0292
    c = 3.2284
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 18
  • Band gap = 0.0 eV
    Direct Gap = 0.010 eV
    Metallicity = 0.123
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    H-Ti O oder Ti B2? - eine Korrektur,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 622, 1035 (1996)

Band structure with spin-orbit coupling