• Formula : TlClO3
  • Space Group : R3m (160)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.42
    b = 4.42
    c = 4.42
    α = 86.33
    β = 86.33
    γ = 86.33
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 38
  • Band gap = 3.9476 eV
    Direct Gap = 4.010 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 76434

Band structure with spin-orbit coupling