Perovskite Stability Across 4 Databases: A Cross-Provider Comparison
The Same Perovskite, Different Stability Verdicts Query SrTiO3 in Materials Project and OQMD, and you will get different hull distances. Not because one database made an error. Both did the calculation correctly. The differences come from parameter choices that are individually defensible but produce inconsistent numbers when compared directly. A 2023 study in Physical Review Materials (Kingsbury et al., PRM 7, 053805) found that up to 7% of compounds across AFLOW, MP, and OQMD disagree on whether a material is metallic, and up to 15% disagree on whether it is magnetic. For perovskites with transition-metal B-sites (the majority of technologically relevant oxide perovskites), these rates are the floor, not the ceiling. ...