Unlocking the Potential of Mg-Doped Rare Earth Manganites - Machine Learning-Guided Synthesis and Insights into Structural and Optical Properties

Aug 6, 2026

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Machine learning-guided material design enables the synthesis of two Mg-doped rare-earth manganite perovskite nanoceramics, M0.5Ca0.25Mg0.25MnO3 with M = La and Pr, using the sol–gel method. X-ray diffraction verifies an orthorhombic Pnma structure, while Williamson–Hall and Scherrer analyses estimate complementary average particle sizes. SEM, UV-Vis, and FTIR confirm composition, homogeneity, and optical responses, yielding band gaps of 3.25 eV and 3.71 eV alongside Urbach energies of 0.29 and 0.26 eV, supporting their multifunctional device potential.

LanguageEnglish

CategoryResearch & Report

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Pages16

Reading Time40 min

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Introduction

Machine learning in materials design

Perovskite manganites: properties and doping effects

Article Unlocking the Potential of Mg-Doped Rare Earth Manganites: Machine Learning-Guided Synthesis and Insights into Structural and Optical Properties Chikh Lakhdar Ben Messaoud 1, Zoulikha Hebboul 2, Ibn Khaldoun Lefkaier 1, Ahmed Draoui 1, Ahmed Lamine Ben Kamri 1, Souraya Goumri-Said 3, *, Mohammed Benali Kanoun 4, Romualdo S. Silva, Jr. 5, José A. Alonso 5 and Sophie Laurent 6 Academic Editor: Yiqiang Zhan Received: 13 February 2025 Revised: 27 March 2025 Accepted: 1 April 2025 Published: 6 April 2025 Citation: Ben Messaoud, C.L.; Hebboul, Z.; Lefkaier, I.K.; Draoui, A.; Ben Kamri, A.L.; Goumri-Said, S.; Kanoun, M.B.; Silva, R.S., Jr.; Alonso, J.A.; Laurent, S. Unlocking the Potential of Mg-Doped Rare Earth Manganites: Machine Learning-Guided Synthesis and Insights into Structural and Optical Properties. Nanomaterials 2025, 15, 561 . [https://doi.org/10.3390/](https://doi.org/10.3390/)[ ](https://doi.org/10.3390/)nano15070561 Copyright: © 2025 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license ([https://creativecommons.org/](https://creativecommons.org/)[ ](https://creativecommons.org/)[licenses/by/4.0/](licenses/by/4.0/)) . 1 Laboratoire de Physique des Matériaux, Ammar Thelidji, University of Laghouat, Laghouat 03000, Algeria; [c.benmessaoud@lagh-univ.dz](c.benmessaoud@lagh-univ.dz) (C.L.B.M.); [ik.lefkaier@lagh-univ.dz](ik.lefkaier@lagh-univ.dz) (I.K.L.); [a.draoui@lagh-univ.dz](a.draoui@lagh-univ.dz) (A.D.) 2 Laboratoire de Physico-Chimie des Matériaux, Ammar Thelidji University of Laghouat, Laghouat 03000, Algeria; [z.hebboul@lagh-univ.dz](z.hebboul@lagh-univ.dz) 3 Department of Physics, College of Science and General Studies, Alfaisal University, P.O. Box 5092, Riyadh 11533, Saudi Arabia 4 Department of Mathematics and Sciences, College of Humanities and Sciences, Prince Sultan University, P.O. Box 66833, Riyadh 11586, Saudi Arabia; [mkanoun@psu.edu.sa](mkanoun@psu.edu.sa) 5 Instituto de Ciencia de Materiales de Madrid (ICMM), CSIC, E-28049 Madrid, Spain; [romualdo.silva@csic.es](romualdo.silva@csic.es) (R.S.S.J.); [ja.alonso@icmm.csic.es](ja.alonso@icmm.csic.es) (J.A.A.) 6 Department of General, Organic, and Biomedical Chemistry, NMR and Molecular Imaging Laboratory, University of Mons-Hainaut, B-7000 Mons, Belgium; [sophie.laurent@umons.ac.be](sophie.laurent@umons.ac.be) * Correspondence: [sosaid@alfaisal.edu](sosaid@alfaisal.edu); Tel.: +966-11-215-8984 Abstract: By leveraging machine learning insights from prior perovskite studies and employing the sol–gel method, we successfully synthesized two novel perovskite nanoceramics—M0.5 Ca0.25Mg 0.25MnO3 (M = La, Pr)—as multifunctional nanomaterials. X-ray diffraction (XRD) confirmed their orthorhombic Pnma crystal structure. The Williamson–Hall method estimated average particle sizes of 59.5 nm for PCMMO and 21.8 nm for LCMMO, while the Scherrer method provided corresponding values of 32.59 nm and 20.43 nm. SEM, UV-Vis, and FTIR analyses validated the chemical composition, homogeneity, and optical properties of the synthesized compounds, revealing band gaps of 3.25 eV (LCMMO) and 3.71 eV (PCMMO) with Urbach energies of 0.29 eVand 0.26 eV, respectively. These findings provide valuable insights into the structural and optical properties of LCMMO and PCMMO, highlighting their potential as multifunctional materials for advanced device applications. Keywords: nanomanganites; perovskite; Mg doping; sol–gel; SEM; gap energy; multifunctional materials 1. Introduction The development of materials is a fundamental pillar of scientific and technological progress. With the advancement in machine learning (ML) techniques, these tools have become an effective means for analyzing and designing materials in innovative ways. Machine learning is distinguished by its ability to extract relationships from

FAQs

How were the Mg-doped rare-earth manganite nanoceramics synthesized?

The compounds were prepared by the sol–gel method, guided by insights from machine learning and prior perovskite studies.

What crystal structure was confirmed for the synthesized materials?

X-ray diffraction confirmed an orthorhombic Pnma crystal structure for the synthesized nanoceramics.

Which techniques were used to evaluate structural and optical properties?

XRD provided structure confirmation, Williamson–Hall and Scherrer methods estimated particle sizes, and SEM, UV-Vis, and FTIR validated composition and optical properties.

Aug 6, 2026

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