• Formula : Ca3Ti2O7
  • Space Group : Cmc2_1 (36)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 5.4172
    b = 19.4169
    c = 5.4234
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 2.5075 eV
    Direct Gap = 2.512 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 63705

Band structure with spin-orbit coupling