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The Limited Predictive Power of the Pauling Rules

revised on 27.11.2019, 17:26 and posted on 04.12.2019, 07:36 by Janine George, David Waroquiers, Davide Di Stefano, Guido Petretto, Gian-Marco Rignanese, Geoffroy Hautier
The Pauling rules have been used for decades to rationalise the crystal structures of ionic compounds. Despite their importance, there has been so far no statistical assessment of the performances of these five empirical rules. Here, we test rigorously and automatically all five Pauling rules for a large data set of around 5000 known oxides. We discuss each Pauling rule separately stressing their limits and range of application in terms of chemistries and structures. We conclude that only 13% of the oxides simultaneously satisfy the last four rules, indicating their much lower predictive power than expected.


J.G. received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 837910.


Email Address of Submitting Author


Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain



ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest.

Version Notes

This is the second version of the preprint.


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in Angewandte Chemie International Edition

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