• Formula : TiO
  • Space Group : P-6m2 (187)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 3.031
    b = 3.031
    c = 3.2377
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 18
  • Band gap = 0.0497 eV
    Direct Gap = 0.050 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Eine neue Hochtemperaturform von Ti O: H-TiO,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 620, 1175 (1994)

Band structure with spin-orbit coupling

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