• Formula : AlTlF4
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.101
    b = 5.0745
    c = 12.6324
    α = 90.0
    β = 90.355
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 88
  • Band gap = 0.0 eV
    Direct Gap = 0.083 eV
    Metallicity = 0.654
    Topological Z2 indices ν = (1;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural phase transitions in ferroelastic Tl Al F4: DSC investigations and structures determinations by neutron powder profile refinement,
    Journal of Physics C 20, 2885 (1987)

Band structure with spin-orbit coupling