• Formula : FeSe
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.636
    b = 3.636
    c = 5.946
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 28
  • Band gap = 0.0 eV
    Direct Gap = 0.021 eV
    Metallicity = 0.225
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Rontgenographische Daten der Mischphasen im System Pyrit (FeS2) - Ferroselit (FeSe2)/Pyrrhotin (FeS) - Achavalit (FeSe),
    Neues Jahrbuch fur Mineralogie, Monatshefte 1972, 276 (1972)

Band structure with spin-orbit coupling