• Formula : Ca2V2O7
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.667
    b = 6.921
    c = 7.018
    α = 86.38
    β = 63.84
    γ = 83.64
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 176
  • Band gap = 2.7675 eV
    Direct Gap = 2.802 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 20609

Band structure with spin-orbit coupling