• Formula : Tl2C3O4
  • Space Group : C2 (5)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 12.928
    b = 6.6426
    c = 7.2435
    α = 90.0
    β = 106.234
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 124
  • Band gap = 0.6959 eV
    Direct Gap = 0.021 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 260372

Band structure with spin-orbit coupling