In this paper, the structural, electronic and energetic properties of LaNi5 and its hydride, for the completely hydrogen saturation state (â phase) were studied using Density Functional Theory (DFT). The calculated results show that the hydrogen absorption in the interstitial sites causes the expansion of crystal volume and also reduces the hardness of material. The band structure calculations reveal the metallic character for parent compound and its hydride, and no significant directional bonds are evident. The calculations of heat of formation values also indicate that the formation of both compounds is favorable from the thermodynamic point of view. The obtained results are in good agreement with other reported values.

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