Science, Space and Technology News 2024
Researchers at EPFL discovered an unexplained “Rule of Four” in electronic structure databases, where many materials’ unit cells consist of multiples of four atoms. Despite thorough investigation, no clear cause was identified, underscoring the significance of reporting negative findings in science. Predictive modeling provided some insight, indicating that unknown factors might explain this pattern. Credit: SciTechDaily.
That’s what scientists in Nicola Marzari’s group at the Swiss Federal Institute for Technology in Lausanne worried about when they noticed an unexpected pattern in two widely used databases of electronic structures, the From a chemical point of view, another possible suspect was the coordination number of silicon , which is four. “We could expect to find that all the materials following this rule of four included silicon,” says Gazzarini. “But again, they did not.”
Because the materials space covered by the two databases is huge, going from small units to very large cells with dozens of different chemical, there was still a chance that a more refined analysis looking for a correlation between formation energies and chemical properties may provide an explanation.
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