• Formula : Ti3FeO7
  • Space Group : Imm2 (44)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 9.9522
    b = 2.7397
    c = 5.9953
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 86
  • Band gap = 0.0 eV
    Direct Gap = 0.026 eV
    Metallicity = 0.691
    Topological Z2 indices ν = ?
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 190042

Band structure with spin-orbit coupling