• Formula : TcO2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.68908
    b = 4.75461
    c = 5.51948
    α = 90.0
    β = 121.4532
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 108
  • Band gap = 0.0 eV
    Direct Gap = 0.019 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural studies of Tc O2 by neutron powder diffraction and first-principles calculation,
    Journal of the American Chemical Society 129, 10244 (2007)

Band structure with spin-orbit coupling