LiBeH3
LiBeH3 is a complex metal hydride being researched for its potential as a high-capacity hydrogen storage material.
About LiBeH3
LiBeH3 is a complex hydride belonging to the hydrogen storage material class. Its insulating electronic character and favorable thermodynamic stability make it a subject of interest for advanced energy storage research, where efficient hydrogen density is paramount.
As a near-hull compound, it occupies a promising position in the landscape of synthesizable hydrides. It is primarily investigated for its potential to store and release hydrogen, contributing to the development of lightweight, high-capacity fuel systems.
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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiBeH3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
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. |
|---|---|---|---|---|---|
| C2 (No. 5) | monoclinic | 4.88 | 0.0000 | -0.340 | — |
| — | — | 4.90 | 0.0009 | -0.222 | — |
| — | — | 4.90 | 0.0010 | -0.222 | — |
| P21/c (No. 14) | monoclinic | 4.83 | 0.0020 | -3.494 | 0.78 |
| P-1 (No. 2) | triclinic | 4.83 | 0.0020 | -3.494 | 0.78 |
| P-1 (No. 2) | triclinic | 4.88 | 0.0053 | -3.491 | 0.72 |
| — | — | 5.14 | 0.0064 | -0.216 | — |
| — | — | 4.37 | 0.0064 | -0.216 | — |
| Cmcm (No. 63) | orthorhombic | 4.38 | 0.0070 | -3.489 | 0.76 |
| — | — | 4.57 | 0.0078 | -0.215 | — |
| C2 (No. 5) | monoclinic | 5.11 | 0.0079 | -3.488 | 0.70 |
| — | — | 4.59 | 0.0157 | -0.207 | — |
Applications
Where LiBeH3 is used.
Frequently Asked Questions
Common questions about LiBeH3, answered from cross-validated data.
What is LiBeH3?
LiBeH3 is a complex metal hydride being researched for its potential as a high-capacity hydrogen storage material.
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?
How It Compares
Within the hydrogen storage hydrides class.
Within the diverse group of hydrogen storage hydrides, LiBeH3 occupies a niche space compared to more conventional materials like MgH2 or CaH2. While binary hydrides such as LiH are well-established, LiBeH3 represents a more complex structural arrangement that offers distinct pathways for hydrogen cycling, positioning it as a specialized candidate for researchers exploring beyond standard metal hydrides.
Related Compounds
Other Hydrogen Storage Hydrides in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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