• Formula : VFeH2O5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.466
    b = 5.675
    c = 6.61
    α = 101.02
    β = 95.1
    γ = 107.31
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 106
  • Band gap = 0.0 eV
    Direct Gap = 0.018 eV
    Metallicity = 0.312
    Topological Z2 indices ν = (1;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Schubnelite, [Fe(VO4)(H2O)], a novel heteropolyhedral framework mineral,
    American Mineralogist 84, 665 (1999)

Band structure with spin-orbit coupling