• Formula : TlFeO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.3172
    b = 5.4465
    c = 7.7927
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 156
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.687
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural distortion and chemical bonding in Tl Fe O3: comparison with A Fe O3 (A = rare earth),
    Journal of Solid State Chemistry 161, 197 (2001)

Band structure with spin-orbit coupling