• Formula : CaTiF6
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.771
    b = 5.771
    c = 14.136
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 64
  • Band gap = 3.9477 eV
    Direct Gap = 3.948 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Les systemes M F2 Ti F4 (M = Ca, Sr, Ba),
    Revue de Chimie Minerale 7, 967 (1970)

Band structure with spin-orbit coupling