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Updated: Jun 14, 2026

Determination of Thermodynamic Properties of Alkaline Earth-liquid Metal Alloys Using the Electromotive Force Technique
Published on: November 3, 2017
Structural investigation and thermodynamical properties of alkali calcium trihydrides
P Vajeeston1, P Ravindran, H Fjellvåg
1Department of Chemistry, Center for Materials Sciences and Nanotechnology, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway. ponniahv@kjemi.uio.no
Abstract:
The ground-state structure, equilibrium structural parameters, electronic structure, and thermodynamical properties of MCaH(3) (M=Li, Na, K, Rb, and Cs) phases have been investigated. From the 104 structural models used as inputs for structural optimization calculations, the ground-state crystal structures of MCaH(3) phases have been predicted. At ambient condition, LiCaH(3), NaCaH(3), and KCaH(3) crystallize in hexagonal, monoclinic, and orthorhombic structures, respectively. The remaining phases RbCaH(3) and CsCaH(3) crystallize in a cubic structure. The calculated phonon spectra indicate that all the predicted phases are dynamically stable. The formation energy for the MCaH(3) phases have been calculated along different reaction pathways. The electronic structures reveal that all these phases are insulators with an estimated band gap varying between 2.5 and 3.3 eV.
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