• Formula : TlIO3
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.44
    b = 4.44
    c = 4.44
    α = 89.1
    β = 89.1
    γ = 89.1
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 38
  • Band gap = 0.0 eV
    Direct Gap = 0.292 eV
    Metallicity = 0.119
    Topological Z2 indices ν = (1;111)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 76967

Band structure with spin-orbit coupling