• Formula : CaTl2O4
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.3255
    b = 11.022
    c = 10.479
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 120
  • Band gap = 0.0168 eV
    Direct Gap = 0.077 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Chemical twinning of the rock salt structure: Ca Tl2 O4 and Ca2 Tl2 O5, the first two members of the new series Can Tl2 On+3,
    Journal of Solid State Chemistry 114, 428 (1995)

Band structure with spin-orbit coupling