• Formula : NbPO5
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.4043
    b = 6.4043
    c = 4.1217
    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 = 3.3846 eV
    Direct Gap = 3.666 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Phase transition and negative thermal expansion in tetragonal Nb O P O4,
    Journal of Solid State Chemistry 141, 303 (1998)

Band structure with spin-orbit coupling