• Formula : Ba2TiOF6
  • Space Group : Cc (9)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 11.446
    b = 9.304
    c = 7.252
    α = 90.0
    β = 126.67
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 4.1131 eV
    Direct Gap = 4.113 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and crystal structure of a new acentric oxyfluoride: Ba~2~TiOF~6~,
    Journal of Solid State Chemistry 99, 355 (1992)

Band structure with spin-orbit coupling