• Formula : AlSeCl7
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 9.87
    b = 8.27
    c = 9.83
    α = 139.9
    β = 94.8
    γ = 93.8
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 116
  • Band gap = 2.7884 eV
    Direct Gap = 2.790 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 9064

Band structure with spin-orbit coupling