University of Oulu

R. Botella, J. Fernández-Catalá, W. Cao, Experimental Ni3TeO6 synthesis condition exploration accelerated by active learning, Materials Letters, Volume 352, 2023, 135070, ISSN 0167-577X,

Experimental Ni₃TeO₆ synthesis condition exploration accelerated by active learning

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Author: Botella, R.1; Fernández-Catalá, J.1,2; Cao, W.1
Organizations: 1Nano and Molecular Systems Research Unit, University of Oulu, FIN-90014, Oulu, Finland
2Materials Science Institute and Inorganic Chemistry Department, University of Alicante, Ap. 99, E-03080 Alicante, Spain
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 2.2 MB)
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Language: English
Published: Elsevier, 2023
Publish Date: 2023-10-10


Material synthesis is time- and chemicals-consuming due to the traditional (“brute force”) methodology. For instance, Ni₃TeO₆ (NTO) is a multiferroic material relevant in different applications. Herein, we used an active learning scheme to explore the different phases obtained using a complex hydrothermal synthesis procedure instead of a solid-state methodology. Different from conventional ML prediction requiring a large dataset, we show that with only 9 data points obtained through experimental endeavor, 87% of the experimental condition space is predicted. The predicted phase configuration is verified with the sample in a new synthetic work. Beside exploring the NTO species, scheme developed herein constitute a powerful tool for experimental condition optimization.

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Series: Materials letters
ISSN: 0167-577X
ISSN-E: 1873-4979
ISSN-L: 0167-577X
Volume: 362
Article number: 135070
DOI: 10.1016/j.matlet.2023.135070
Type of Publication: A1 Journal article – refereed
Field of Science: 116 Chemical sciences
Funding: This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No. 101002219). JFC thanks European Union-Next Generation EU, MINECO, and University of Alicante for a postdoctoral researcher grant (MARSALAS21-09).
EU Grant Number: (101002219) CATCH - Cross-dimensional Activation of Two-Dimensional Semiconductors for Photocatalytic Heterojunctions
Copyright information: © 2023 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY license (