• Formula : TiFeO3
  • Space Group : R3c (161)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.168
    b = 5.168
    c = 13.899
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 76
  • Band gap = 0.2475 eV
    Direct Gap = 0.296 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 246515

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes