A first‐principles study of the physical properties of the three magnetic MAX phases, Mn₂SiX (X = C, N, and B)

Density functional theory (DFT) calculations were conducted to investigate the physical properties of three magnetic Mn 2 SiX (X = C, N, and B) MAX phases. Structurally, Mn 2 SiB is found to be stable in a ferromagnetic configuration, whereas Mn 2 SiC and Mn 2 SiN are stable in the antiferromagnetic AFM‐II order. All three compounds exhibit mechanical, dynamic and thermodynamic stabilities, along with pronounced elastic anisotropy. Their thermal shock resistance, Young's modulus, Debye temperature, and lattice and minimal thermal conductivity make them favorable as thermal barrier coating (TBC) materials for applications in high temperature environments. They have potential to be exfoliated into promising 2D MXenes, with uses in the fields of energy storage, sensing, catalysis, and biomedical applications. The ferromagnetic Mn 2 SiB holds promise for applications in bulk magnets and spintronic devices due to their magnetic properties and other desirable characteristics. This research will inspire the experimental synthesis of promising magnetic Mn 2 SiB MAX phase.