• Formula : TiAs
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.65
    b = 3.65
    c = 12.3
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 68
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.547
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Struktur von Ti As,
    Monatshefte fuer Chemie (-108,1977) 86, 39 (1955)

Band structure with spin-orbit coupling