• Formula : Ta2C
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.1059
    b = 3.1059
    c = 4.9464
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 30
  • Band gap = 0.0 eV
    Direct Gap = 0.355 eV
    Metallicity = 0.178
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the crystal structure of ditantalum monocarbide, Ta~2~C,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 216, 329 (2001)

Band structure with spin-orbit coupling