LiBeH3
Lithium beryllium hydride is a complex metal hydride compound that has been investigated primarily for its potential as a solid-state hydrogen storage material. Its chemical structure allows it to bind hydrogen atoms in a dense configuration, making it a subject of interest in research focused on energy storage technologies.
Key Properties
Cross-validated computational properties for LiBeH3, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for LiBeH3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 4.92 | 0.0020 | -3.494 | 0.78 |
| P-1 (No. 2) | triclinic | 4.89 | 0.0020 | -3.494 | 0.78 |
| P-1 (No. 2) | triclinic | 4.97 | 0.0053 | -3.491 | 0.72 |
| Cmcm (No. 63) | orthorhombic | 4.47 | 0.0070 | -3.489 | 0.76 |
| C2 (No. 5) | monoclinic | 4.65 | 0.0079 | -3.488 | 0.70 |
| C2/c (No. 15) | monoclinic | 4.59 | 0.0173 | -3.479 | 0.82 |
| Pnma (No. 62) | orthorhombic | 2.71 | 0.1062 | -3.390 | 1.01 |
| P-1 (No. 2) | Triclinic | — | — | — | 0.78 |
| C2/c (No. 15) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 0.72 |
| P-1 (No. 2) | Triclinic | — | — | — | 0.72 |
| P-1 (No. 2) | Triclinic | — | — | — | 0.72 |
Applications
Where LiBeH3 is used.
Frequently Asked Questions
Common questions about LiBeH3, answered from cross-validated data.
What is LiBeH3?
Lithium beryllium hydride is a complex metal hydride compound that has been investigated primarily for its potential as a solid-state hydrogen storage material. Its chemical structure allows it to bind hydrogen atoms in a dense configuration, making it a subject of interest in research focused on energy storage technologies.
What is LiBeH3 used for?
What is the band gap of LiBeH3?
Is LiBeH3 a metal, semiconductor, or insulator?
Is LiBeH3 thermodynamically stable?
What is the crystal structure of LiBeH3?
What is the density of LiBeH3?
How many polymorphs of LiBeH3 are known?
What elements does LiBeH3 contain?
Where does the data for LiBeH3 come from?
Related Compounds
Other Hydrogen Storage Hydrides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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