Nian-Xi Xu

Machine Learning of Band Gaps and Thermodynamic Stability in A2BB′X6 (X = F, Cl, Br, I) Double Perovskites with Uncertainty-Aware Multi-Objective Screening

A2BB′X6 double perovskites offer broad compositional flexibility, requiring screening strategies that jointly consider electronic properties and thermodynamic stability. We developed a leakage-controlled machine learning workflow integrating canonical-formula grouping, robustness tests, descriptor-cost analysis, and pr...