• Formula : VP2O7
  • Space Group : I-42d (122)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.99
    b = 10.99
    c = 4.258
    α = 90.0
    β = 90.0
    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 = 0.000 eV
    Metallicity = 0.889
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of beta-V O (P O3)2,
    Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy 15, 2164 (1979)

Band structure with spin-orbit coupling