• Formula : ZrTc2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.2185
    b = 5.2185
    c = 8.6527
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 136
  • Band gap = 26.7426 eV
    Direct Gap = 0.012 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Nuclear quadrupole moment of the 99Tc ground state,
    Physical Review B 77, 195118 (2008)

Band structure with spin-orbit coupling