Structural Stability and Multifunctional Properties of Binary Cubic Mn‐Based Intermetallics: A Density Functional Theory Perspective

This first‐principles DFT study examines the structural, mechanical, magnetic, and optical properties of cubic Mn X ( X = Al, Co, Hg, Sb, Sn, Zn) compounds. MnCo, MnHg, MnSb, and MnZn are dynamically stable, with MnZn mechanically metastable; MnAl and MnSn are dynamically unstable. MnCo exhibits the highest elastic constant C 11 (275.24 GPa), bulk modulus (~180 GPa), hardness (154.96 GPa), melting point (2179.66 K), and ferromagnetism (4.06 μB) due to strong Mn 3 d –Co 3 d hybridization. MnHg (3.99 μB) and MnZn (2.91 μB) also show high‐spin ferromagnetism, while MnSb and MnSn are nonmagnetic. MnSn has the largest dielectric constant (~480) and UV absorption coefficient (>2.2 × 10 6 cm −1 ), and MnAl and MnSn display strong IR extinction (>10). MnHg shows UV energy loss near 0.85. MnCo and MnSn are identified as promising materials for magnetic and optoelectronic applications.