Prediction of the site ordering behaviours of elements in C15 NbCr2-based intermetallics by combining thermodynamic model with ab-initio calculation

► We predicted the site occupying behaviours of NbCr2-base Laves intermetallics. ► We resolved the argument in early literatures and proposed some disagreements. ► Ti always occupies 8a, while V occupation varies with composition and temperature. ► Present method can be generalized to other phase even with complicated structures.