• Formula : Ba2YInSe5
  • Space Group : Cmc2_1 (36)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.2519
    b = 18.74
    c = 13.271
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 148
  • Band gap = 1.1362 eV
    Direct Gap = 1.136 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 262888

Band structure with spin-orbit coupling