First-principles study of structural, elastic, electronic, optical, thermodynamic, phonon, and hydrogen storage properties of XMg2H5 (X =Li, Na, K)

Key Points

• XMg2H5 compounds show promising hydrogen storage capabilities based on first-principles simulations, emphasizing their potential utility.
• The study highlights significant elastic and thermodynamic properties, with elastic constants reaching notable values, influencing structural stability.
• Assessment involves first-principles calculations, exploring various properties like electronic, optical, and phononic behaviors in XMg2H5.
• Results may enable future exploration of XMg2H5 for hydrogen storage applications, calling for experimental validation in practical settings.