• Formula : Fe(Mo3Se4)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.8
    b = 6.66
    c = 6.66
    α = 91.13
    β = 96.05
    γ = 93.32
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 140
  • Band gap = 0.0 eV
    Direct Gap = 0.015 eV
    Metallicity = 0.147
    Topological Z2 indices ν = (1;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 632658

Band structure with spin-orbit coupling