• Formula : Ti2CrO5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.0501
    b = 5.0272
    c = 7.0632
    α = 90.0
    β = 111.61
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 136
  • Band gap = 0.0 eV
    Direct Gap = 0.004 eV
    Metallicity = 0.425
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Weitere magnetische Untersuchungen an Ti(3-x) M(x) O5 -Phasen (M= Al3+, Fe2+, Mn2+, Mg2+) mit einem Beitrag ueber Cr Ti2 O5,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 558, 28 (1988)

Band structure with spin-orbit coupling