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Simple electronegativity-based model for predicting formation of stable compounds across the periodic table
Artem R Oganov1, Maksim G Kostenko2
1Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow, Russia. a.oganov@skoltech.ru.
Nature Communications
|December 20, 2025
Summary
A new simple chemical model using electronegativity (X) and chemical mismatch (Y) parameters accurately predicts the stability of binary compounds. This model explains elemental reactivity anomalies, simplifying predictions across all elements.
Area of Science:
- Chemical Physics
- Materials Science
- Computational Chemistry
Background:
- Electronegativity concept by Linus Pauling.
- Existing heuristic models for compound stability are complex and limited.
- Miedema's models require significant complexity for general application.
Purpose of the Study:
- To develop a simple, general chemical model for predicting binary compound stability.
- To explain anomalies in elemental chemical behavior.
- To correlate elemental properties with compound formation trends.
Main Methods:
- Determined element-specific parameters (electronegativity X, chemical mismatch Y) from theoretical enthalpies of formation.
- Developed a two-parameter chemical model.
- Analyzed trends in stability for all possible binary systems.
Main Results:
- A simple two-parameter model (X and Y) effectively describes chemical trends in binary system stability.
- Parameters X and Y exhibit strong periodicity and correlate with electronegativity and valence electron density.
- The model explains why alkali metals are unreactive with most elements, unlike noble metals.
Conclusions:
- The proposed two-parameter model offers a simplified and general approach to predicting compound stability.
- Elemental properties can be effectively characterized by electronegativity and chemical mismatch.
- The model provides insights into previously unexplained chemical behavior and reactivity patterns.
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