• Formula : TiZn2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.064
    b = 5.064
    c = 8.21
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 144
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.727
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A cursory investigation of intermediate phases Zr1-x Tix M2 and Hf1-x Tix M2 (M= Mo or W) systems,
    Transactions of the American Institute of Mining, Metallurgical and Petroleum Engineers 200, 219 (1954)

Band structure with spin-orbit coupling