High-throughput computational exploration of ternary phases: Stability, properties, and exfoliation potential
Phys. Rev. Materials 9, 084002 – Published 12 August, 2025
DOI: https://doi.org/10.1103/stpc-qkpy
Abstract
phase is a type of ternary layered MAX-phase-like materials. To date, only four stable phases have been discovered. In this research, high-throughput density functional theory calculations were employed to systematically identify stable phases and then predict their properties. Starting from 240 possible compositions and 51 structural models for each composition, 12 phases successfully passed three rounds of stability assessment (thermodynamic, dynamic, and mechanical stabilities) and thus are stable. Crystal structures of stable and are novel and different from those of synthesized phases. The electrical conductivities of the 12 phases are generally superior to those of corresponding classic 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 phases have a greater tendency to exfoliate into 2D MXenes than phases. Among them, the , and phases exhibit the highest exfoliation potential. This study provides a comprehensive understanding of phases, laying a solid foundation for future experimental synthesis and technological applications.