• Formula : VP2O7
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.7725
    b = 7.871
    c = 6.8618
    α = 90.0
    β = 106.1417
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 130
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.537
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of a new vanadium(IV) diphosphate: V P2 O7, prepared by lithium extraction from Li V P2 O7,
    International Journal of Inorganic Materials 3, 881 (2001)

Band structure with spin-orbit coupling