• Formula : Al5Mo
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.951
    b = 4.951
    c = 26.23
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 58
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.712
    Topological Z2 indices ν = (0;111)
  • 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