• Formula : Ti3SiC2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.07378
    b = 3.07378
    c = 17.6803
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0 eV
    Direct Gap = 0.013 eV
    Metallicity = 0.484
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Thermal properties of Ti3 Si C2,
    Journal of Physics and Chemistry of Solids 60, 429 (1999)

Band structure with spin-orbit coupling