• Formula : BaAl4Se7
  • Space Group : Pc (7)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.5563
    b = 6.4524
    c = 14.574
    α = 90.0
    β = 121.23
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 128
  • Band gap = 2.4123 eV
    Direct Gap = 2.412 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    BaAl4Se7: a new infrared nonlinear optical material with a large band gap.,
    Dalton transactions (Cambridge, England : 2003) 40, 3610 (2011)

Band structure with spin-orbit coupling