• Formula : TcBr3
  • Space Group : P6_3/mcm (193)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.0618
    b = 5.9755
    c = 6.3873
    α = 90.0
    β = 90.0
    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 = 0.000 eV
    Metallicity = 0.577
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Preparation of the Binary Technetium Bromides: TcBr3 and TcBr4,
    Journal of the American Chemical Society 131, 910 (2009)

Band structure with spin-orbit coupling