LiBH
LiBH is a thermodynamically stable, insulating hydride utilized in the study and development of solid-state hydrogen storage technologies.
About LiBH
LiBH is a thermodynamically stable hydride belonging to the hydrogen storage materials class. As a wide-gap insulator, it exhibits distinct electronic properties that influence its behavior in chemical bonding and ion transport, making it a subject of significant interest for researchers investigating solid-state hydrogen carriers.
Its structural diversity is evidenced by numerous reported configurations across multiple databases. This complexity highlights its potential utility in energy storage applications where stable, high-capacity hydrogen-bearing compounds are required to meet performance demands.
Key Properties
Cross-validated computational properties for LiBH, 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 LiBH. 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 LiBH, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1137 | -0.283 | — |
| — | — | 0.39 | 0.1207 | -0.217 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1260 | -4.262 | 1.06 |
| Pnma (No. 62) | orthorhombic | — | — | — | 1.06 |
| Pnma (No. 62) | orthorhombic | — | — | — | 1.07 |
| Pnma (No. 62) | orthorhombic | — | — | — | 1.06 |
Applications
Where LiBH is used.
Frequently Asked Questions
Common questions about LiBH, answered from cross-validated data.
What is LiBH?
LiBH is a thermodynamically stable, insulating hydride utilized in the study and development of solid-state hydrogen storage technologies.
What is LiBH used for?
What is the band gap of LiBH?
Is LiBH a metal, semiconductor, or insulator?
Is LiBH thermodynamically stable?
What is the crystal structure of LiBH?
How many polymorphs of LiBH are known?
What elements does LiBH contain?
Where does the data for LiBH come from?
How It Compares
Within the hydrogen storage hydrides class.
Within the class of hydrogen storage hydrides, LiBH occupies a unique position compared to simpler binary systems like LiH or MgH2. While many hydrides in this group are valued for their high hydrogen density, LiBH offers a different structural landscape, providing a complex alternative to more traditional materials like CaH2 or AlH3 in the pursuit of optimized reversible hydrogen release.
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.
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