• Formula : LiAlSe2
  • Space Group : Pna2_1 (33)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.8228
    b = 8.2658
    c = 6.5236
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 72
  • Band gap = 3.1395 eV
    Direct Gap = 3.140 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and Structures of New Ternary Aluminum Chalcogenides: LiAlSe2, \a-LiAlTe2, and \b-LiAlTe2,
    Inorganic Chemistry 39, 3092 (2000)

Band structure with spin-orbit coupling