• Formula : ZrTiF6
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.21
    b = 8.21
    c = 8.21
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 58
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.676
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neue Fluorozirconate und -hafnate mit V(2+) und Ti(2+),
    Zeitschrift fuer Anorganische und Allgemeine Chemie 627, 2344 (2001)

Band structure with spin-orbit coupling