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This study investigates the structural, electronic and mechanical properties of the half-Heusler compounds: VSnPt, NbSnPt and NbSnPt employing density functional theory (DFT) within the generalized gradient approximation (GGA). The equilibrium lattice constants, bulk moduli and their pressure derivatives were computed and compared with the related theoretical data. The results indicate that all computed elastic constants satisfy the mechanical stability criteria for cubic crystals, confirming structural robustness of the compounds, reinforcing their potential suitability for experimental synthesis and practical application. Electronic structure analysis reveals that VSnPt possesses a half-metallic character, while NbSnPt and TaSnPt exhibit metallic behaviour. Dynamic stability was assessed using phonon dispersion calculations, with CASTEP calculations suggesting dynamic instability. However, VASP results confirm stable behaviour for both VSnPt and NbSnPt. Overall, the results contribute valuable insight into the fundamental pro perties of the studied half-Heusler alloys and support their potential in solid-state applications and advanced materials design.
