• Formula : TaF5
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 9.5462
    b = 14.3678
    c = 5.0174
    α = 90.0
    β = 97.086
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 5.8166 eV
    Direct Gap = 5.835 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Re-evaluation of the x-ray crystal structure of [Ta4 F20] and the synthesis and characterization of a series of mixed-metal pentafluorides of niobium and tantalum,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 632, 325 (2006)

Band structure with spin-orbit coupling