• Formula : Li3VO4
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.3259
    b = 5.446
    c = 4.9469
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 92
  • Band gap = 4.0483 eV
    Direct Gap = 4.077 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the crystal structure of low temperature Li3 V O3 and analysis of mean bond lengths in phosphates, arsenates, and vanadates,
    Journal of Solid State Chemistry 6, 538 (1973)

Band structure with spin-orbit coupling