We present a descriptor based on charge-induced atomic strain in crystalline lattices for predicting structural phase transformations in rare-earth intermetallic compounds containing lanthanides and transition metals. The charge-induced local atomic strain was obtained from structural optimization of experimentally known crystalline phases using state of the art density-functional theory methods. The predictive power of the descriptor was evaluated on $R{E}_2\mathrm{In}$ ($\mathit{RE}$ = rare earth) compounds, a class known for diverse phase transformations. We show that incorporating quantum-mechanical effects—such as local charge distribution, bonding, symmetry, and electronic structure—enhances the robustness of the descriptor. To gain further insight, we analyzed phononic and electronic behavior in ${\mathrm{Y}}_2\mathrm{In}$ and demonstrated that experimental phase transformations are captured only when atomic strain effects are included. The descriptor was further used to predict structural phase changes in ${\left(\mathrm{Y}{\mathrm{b}}_{1–x}\mathrm{E}{\mathrm{r}}_x\right)}_2\mathrm{In}$ and $\mathrm{G}{\mathrm{d}}_2\left(\mathrm{I}{\mathrm{n}}_{1–x}\mathrm{A}{\mathrm{l}}_x\right)$, with predictions confirmed by x-ray powder diffraction. While the current study is focused on lanthanide-based intermetallics, the underlying principles of the descriptor suggest potential applicability to other closely related classes of rare-earth intermetallics.

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• Magnetism
• Phase transitions
• Structural properties
• Intermetallic compounds
• Rare-earth magnetic materials
• Density functional theory
• X-ray diffraction