First-principles study of Al-Ni-Y ternary compounds for crystal structure validation

The crystal structures of 10 Al-Ni-Y ternary compounds have been validated from first-principles calculations. From their prototypes, all the atoms in the systems are fully relaxed to minimize the total energy, and their space groups, lattice constants, and atom positions are obtained. The calculated results have been standardized and compared with the experimental data when available, showing good agreement. If a prototype yields more than one crystal structural configuration for a phase, the one with the lowest total energy reproduces the experimentally determined lattice parameters.