• Formula : VPO5
  • Space Group : P4/n (85)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.0156
    b = 6.0156
    c = 4.4375
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 96
  • Band gap = 2.1052 eV
    Direct Gap = 2.158 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 425536

Band structure with spin-orbit coupling