• Formula : LiV2O5
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 11.2423
    b = 9.9054
    c = 3.6018
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 118
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.985
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structure of the lithium-inserted metal oxide delta lithium vanadium oxide Li V2 O5,
    Journal of Solid State Chemistry 65, 63 (1986)

Band structure with spin-orbit coupling