• Formula : TiMn2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.8333
    b = 4.8333
    c = 7.9384
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 168
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.823
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Electron density in the Laves phase Ti Mn2 thorium-manganese system,
    Portugaliae physica 17, 173 (1986)

Band structure with spin-orbit coupling