• Formula : Ba3Tl2Cl2O5
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.3499
    b = 4.3499
    c = 25.36699
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 0.0 eV
    Direct Gap = 0.373 eV
    Metallicity = 0.351
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A thallium oxychloride closely related to the Sr3 Ti2 O7 and Y Ba Fe Cu O5 structures: Ba3 Tl2 O5 Cl2,
    Materials Research Bulletin 31, 773 (1996)

Band structure with spin-orbit coupling