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The metastable layered compound MnBi2Te4 is the first experimentally realizedintrinsic antiferromagnetic topological insulator, predicted to host thequantum anomalous Hall effect at high temperatures upon exfoliation toatomically thin layers. While its magnetic ordering and topological propertieshave generated intensive interest, the mechanism behind its metastability andthe ideal crystal synthesis conditions have remained elusive. Here, using acombined first-principles-based approach that considers lattice, charge, andspin degrees of freedom, we investigate the metastability of MnBi2Te4 bycalculating the Helmholtz free energy for the reaction Bi2Te3 + MnTe ->MnBi2Te4. We identify a narrow temperature range (767 K to 873 K) in which thecompound is stable with respect to the competing binary phases and successfullysynthesize high-quality MnBi2Te4 single crystals using the Bi-Te flux methodwithin this range. We also predict the various contributions to the totalspecific heat, which is consistent with our experimental measurements. Ourfindings indicate that the degrees of freedom responsible for the van der Waalsinteraction, magnetic coupling, and nontrivial band topology in layeredmaterials not only enable emergent phenomena but also determine thermodynamicstability. This conclusion lays the foundation for future computationalmaterial synthesis of novel layered systems.

Subtle metastability of the layered magnetic topological insulator MnBi2Te4 from weak interactions