Ab initio molecular dynamics prediction and experimental validation of the 14:4 rare-earth oxide-phosphate structure

Proceedings of the National Academy of Sciences, Volume 123, Number 18, May 2026.
ImportanceHigh temperature often results in increased crystal symmetry, but it can also stabilize complex entropy-driven phases. Rare earth oxide-phosphates are an example: several complex phases with compositions between RE2O3 and REPO4 have been reported…