• Formula : Al3Mo
  • Space Group : Cm (8)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 16.396
    b = 3.594
    c = 8.386
    α = 90.0
    β = 101.88
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 92
  • Band gap = 0.0 eV
    Direct Gap = 0.020 eV
    Metallicity = 0.210
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Al - Al8 Mo3 section of the binary system aluminum- molybdenum,
    Metallurgical Transactions A: Physical Metallurgy and Materials Science 22, 1729 (1991)

Band structure with spin-orbit coupling