Predicting the thermodynamic and electronic properties of halide perovskite (HP) alloys remains challenging due to their polymorphous character and the complex landscape of density-functional theory (DFT) calculated properties arising from local structural and chemical variations. Establishing clear links between atomic-scale distortions and macroscopic behavior is particularly difficult under alloyed conditions, where composition and symmetry vary continuously across configuration space. Through Natural Intelligence, we show that this landscape can be effectively mimicked by two simple yet physically grounded structural descriptors: the excess of cation–anion–cation ($B-X-B^{\prime }$) bond angles and the average cation–anion (B–X) bond length. Systematic DFT calculations across alloy families involving halogen ($X$-site), alkali ($A$-site), and group IV ($B$-site) substitutions reveal that excess $B-X-B^{\prime }$ angles capture octahedral distortions and correlate with mixing enthalpy. Meanwhile, the average B–X bond length emerges as a predictive metric for band-gap evolution in HP alloys.

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• Band gap
• Electronic structure
• First-principles calculations