• Formula : TlI
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.582
    b = 12.92
    c = 5.251
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 40
  • Band gap = 1.4934 eV
    Direct Gap = 1.671 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Second edition. Interscience Publishers, New York, New York,
    Crystal Structures 1, 85 (1963)

Band structure with spin-orbit coupling