• Formula : Fe3O4
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.273
    b = 9.239
    c = 2.746
    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 = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.831
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Equation of state of magnetite and its high-pressure modification: Thermodynamics of the Fe-O system at high pressure Sample at 40 GPa, CaTi2O4 structure type,
    American Mineralogist 85, 514 (2000)

Band structure with spin-orbit coupling