Reply to: An explanation for the Rule of Four in Inorganic Materials

The Rule of Four captures the observation that in experimentally known inorganic stoichiometric compounds the number of atoms in the primitive cell shows an unusual abundance of cases where that number is a multiple of four. The previous comment provides some insightful and appealing explanations of this abundance, some of which we had already considered, and in response we provide further data and analysis. We do not find confirmations of these explanations in our data, despite structural and compositional modulations, and suggest that the origins of the Rule of Four remain elusive, and open for further investigation.

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Publication Details

Journal
npj Computational Materials
Published
2026-01-21
DOI
https://doi.org/10.1038/s41524-025-01755-7
Primary Topic
History and advancements in chemistry
Type
article
Field-Weighted Citation Impact
0.00

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article

Reply to: An explanation for the Rule of Four in Inorganic Materials

Elena Gazzarrini, N. Marzari, Marnik Bercx, Carl S. Adorf et al.
npj Computational Materials
History and advancements in chemistry
article

Reply to: An explanation for the Rule of Four in Inorganic Materials

Elena Gazzarrini, N. Marzari, Marnik Bercx, Carl S. Adorf, Rose K. Cersonsky
article en

Abstract

The Rule of Four captures the observation that in experimentally known inorganic stoichiometric compounds the number of atoms in the primitive cell shows an unusual abundance of cases where that number is a multiple of four. The previous comment provides some insightful and appealing explanations of this abundance, some of which we had already considered, and in response we provide further data and analysis. We do not find confirmations of these explanations in our data, despite structural and compositional modulations, and suggest that the origins of the Rule of Four remain elusive, and open for further investigation.

npj Computational MaterialsVol. 12(1)
University of Wisconsin–Madison (US), Paul Scherrer Institute (CH), École Polytechnique Fédérale de Lausanne (CH)
National Science Foundation, European Commission, Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
Openalex Percentile: Top 80%
History and advancements in chemistry
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Reply to: An explanation for the Rule of Four in Inorganic Materials — Elena Gazzarrini, N. Marzari, et al. · npj Computational Materials (2026) | TGRS Research Map | TGRS