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Hydrogen site energetics in and : Toward predicting hydrides
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10.1063/1.1808503
/content/aip/journal/apl/85/16/10.1063/1.1808503
http://aip.metastore.ingenta.com/content/aip/journal/apl/85/16/10.1063/1.1808503

Figures

Image of FIG. 1.
FIG. 1.

Enthalpy of hydride formation calculated via Eq. (1a) for 38 hydrogen site configurations in (hexagonal structure). The line between and connects the values of for the most stable hydrides. Labels denote occupied hydrogen sites in the unit cell.

Image of FIG. 2.
FIG. 2.

Enthalpy of hydride formation calculated via Eq. (1b) for 93 hydrogen site configurations in (orthorhombic structure). The line between and connects the values of for the most stable hydrides. Labels denote occupied hydrogen sites in the conventional unit cell.

Tables

Generic image for table
Table I.

Hydrogen occupancy in (hexagonal space group; No. 186), sites occupied by hydrogen in the unit cell, and enthalpy of formation of that hydride configuration in electron-volts per atom. Each multiple site entry has the lowest for that .

Generic image for table
Table II.

Hydrogen occupancy in (orthorhombic space group; No. 65), sites occupied by hydrogen in the conventional unit cell, and enthalpy of formation of that hydride configuration in electron-volts per atom. Each multiple site entry has the lowest for that .

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/content/aip/journal/apl/85/16/10.1063/1.1808503
2004-10-22
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Hydrogen site energetics in LaNi5Hn and LaCo5Hn: Toward predicting hydrides
http://aip.metastore.ingenta.com/content/aip/journal/apl/85/16/10.1063/1.1808503
10.1063/1.1808503
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