The New Face of Rhodium Alloys: Revealing Ordered Structures from First Principles

The experimental and computational data on rhodium binary alloys is sparse despite its importance in numerous applications, especially as an alloying agent in catalytic materials. Half of the Rh-transition metal systems (14 out of 28) are reported to be phase separating or are lacking experimental data. Comprehensive high-throughput first-principles calculations predict stable ordered structures in 9 of those 14 binary systems. They also predict a few unreported compounds in the known compound-forming systems. These results indicate the need for an extensive revision of our current understanding of Rh alloys through a combination of theoretical predictions and experimental validations.