Data-driven discovery and rapid, direct synthesis of MXenes

MXenes are a rapidly expanding family of two-dimensional transition metal carbides and nitrides, yet scalable synthesis routes remain limited and historical reports suggest a broader, largely unexplored chemical space. We used machine learning-assisted database mining to uncover hidden multilayer MXenes. Screening reveals 33 previously synthesized but unrecognized MXene candidates. Guided by these findings, we synthesized seven multilayer MXenes using a rapid, scalable self-propagating high-temperature method that requires no sustained external heating and completes within minutes. We further realized 11 previously unexplored rare earth-based MXenes (M = praseodymium, neodymium, samarium, gadolinium, terbium, holmium, and thulium). Experiments and modeling suggest semiconducting behavior and diverse magnetic states across this family. Together, these results expand the MXene family and demonstrate a data-driven strategy for accelerating materials discovery through sustainable methods.

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Publication Details

Journal
Science
Published
2026-10-29
DOI
https://doi.org/10.1126/science.aeh5957
Primary Topic
MXene and MAX Phase Materials
Type
article
Field-Weighted Citation Impact
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Data-driven discovery and rapid, direct synthesis of MXenes

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MXene and MAX Phase Materials
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Data-driven discovery and rapid, direct synthesis of MXenes

Fredrik Heintz, Soheil Ershadrad, Guilherme Ribeiro Portugal, Florian Chabanais, Irina Hussainova, Martin Dahlqvist, Johanna Rosén, Rainer Traksmaa, Topias Jussila, Maarit J. Karppinen, Ali Saffar Shamshirgar, Per O. Å. Persson, Sanjay Chakraborty, Roman Ivanov
article en

Abstract

MXenes are a rapidly expanding family of two-dimensional transition metal carbides and nitrides, yet scalable synthesis routes remain limited and historical reports suggest a broader, largely unexplored chemical space. We used machine learning-assisted database mining to uncover hidden multilayer MXenes. Screening reveals 33 previously synthesized but unrecognized MXene candidates. Guided by these findings, we synthesized seven multilayer MXenes using a rapid, scalable self-propagating high-temperature method that requires no sustained external heating and completes within minutes. We further realized 11 previously unexplored rare earth-based MXenes (M = praseodymium, neodymium, samarium, gadolinium, terbium, holmium, and thulium). Experiments and modeling suggest semiconducting behavior and diverse magnetic states across this family. Together, these results expand the MXene family and demonstrate a data-driven strategy for accelerating materials discovery through sustainable methods.

ScienceVol. 394(6823)
Linköping University (SE), Tallinn University of Technology (EE), Aalto University (FI)
European Commission, Stiftelsen för Strategisk Forskning, Eesti Teadusagentuur, Vetenskapsrådet
Openalex Percentile: Top 54%
MXene and MAX Phase Materials
DOIOpen Access PDFOpenAlex
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