• Formula : TcCl3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.986
    b = 9.725
    c = 6.194
    α = 90.0
    β = 108.687
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 72
  • Band gap = 0.0 eV
    Direct Gap = 0.014 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    \b-Technetium Trichloride: Formation, Structure, and First-Principles Calculations,
    Inorganic Chemistry 51, 4915 (2012)

Band structure with spin-orbit coupling