• Formula : KTlO
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 12.87
    b = 3.621
    c = 6.286
    α = 90.0
    β = 106.5
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 56
  • Band gap = 1.2719 eV
    Direct Gap = 1.734 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Oxothallate(I) der Alkalimetalle: K Tl O, Rb Tl O und Cs Tl O,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 438, 213 (1978)

Band structure with spin-orbit coupling