• Formula : Ti2FeO5
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.756
    b = 9.812
    c = 10.093
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 124
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.214
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Pseudobrookite mit weitgehend geordneter Metallverteilung: Co Ti2 O5, Mg Ti2 O5 und Fe Ti2 O5,
    Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften (109,1978-) 114, 21 (1983)

Band structure with spin-orbit coupling