• Formula : FeSe2
  • Space Group : Pnnm (58)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.804
    b = 5.784
    c = 3.586
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 40
  • Band gap = 0.2989 eV
    Direct Gap = 0.802 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    On the formation of FeSe2 single crystals by chemical transport reactions Locality: synthetic,
    Journal of Solid State Chemistry 15, 366 (1975)

Band structure with spin-orbit coupling