Export citation

Export citation

Choose format for download:

Download Citation

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

    Dandan Li1, Qianku Hu1,*, Qinghua Wu1, Yukai Chang1, Junkai Wang1, Qixun Xia1, Libo Wang1, Aiguo Zhou1,†, and Huachun Yang2,‡

    • 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@hpu.edu.cn
    • †Contact author: zhouag@hpu.edu.cn
    • ‡Contact author: dfd0007@dfdchem.com

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

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

    Abstract

    M3A2X phase is a type of ternary layered MAX-phase-like materials. To date, only four stable M3A2X phases have been discovered. In this research, high-throughput density functional theory calculations were employed to systematically identify stable M3A2X phases and then predict their properties. Starting from 240 possible compositions and 51 structural models for each composition, 12 M3A2X phases successfully passed three rounds of stability assessment (thermodynamic, dynamic, and mechanical stabilities) and thus are stable. Crystal structures of stable Sc3S2C, Y3S2C and Y3Se2C are novel and different from those of synthesized M3A2X phases. The electrical conductivities of the 12 M3A2X phases are generally superior to those of corresponding classic M2AX 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 M3A2X phases have a greater tendency to exfoliate into 2D MXenes than M2AX phases. Among them, the Zr3Se2C, Zr3S2C, and Sc3S2C phases exhibit the highest exfoliation potential. This study provides a comprehensive understanding of M3A2X phases, laying a solid foundation for future experimental synthesis and technological applications.

    Physics Subject Headings (PhySH)

    Authorization Required

    We need you to provide your credentials before accessing this content.

    Supplemental Material (Subscription Required)

    References (Subscription Required)

    Outline

    Information

    Sign In to Your Journals Account

    Filter

    Filter

    Article Lookup

    Enter a citation