• Formula : Re3Se4Cl
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.5982
    b = 6.6399
    c = 9.071
    α = 100.19
    β = 113.52
    γ = 93.64
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 152
  • Band gap = 0.9776 eV
    Direct Gap = 1.114 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 35623

Band structure with spin-orbit coupling