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A systematic consideration of the compounds made up of Li, Mg and H has been taken with respect to the structural, electronic, and thermodynamic properties, by means of density functional theory (DFT). Through the database mining approach, the ground state structures of LiMgH 3 and Li 2 MgH 4 are identified to be R3c and Pbam, respectively. The Li–Mg–H ternary hydrides are...
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