LiH
Lithium hydride · Lithium monohydride
Lithium hydride is a stable, semiconducting inorganic compound primarily utilized for hydrogen storage and as a reactive chemical intermediate.
About Lithium hydride
Lithium hydride is a binary compound consisting of lithium and hydrogen that functions as a robust, semiconducting hydride. As a thermodynamically stable member of the hydrogen storage class, it sits firmly on the convex hull, indicating significant structural integrity under standard conditions.
This material is highly regarded for its high hydrogen density, making it a subject of extensive research for energy storage solutions. Its unique electronic character and stability profile allow it to serve as a versatile precursor in chemical synthesis and as a specialized reagent in industrial processes.
Key Properties
Cross-validated computational properties for Lithium hydride, 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 LiH. 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 LiH, 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. |
|---|---|---|---|---|---|
| — | — | 3.31 | 0.0000 | -0.409 | — |
| Fm-3m (No. 225) | cubic | 3.30 | 0.0000 | -0.532 | — |
| Fm-3m (No. 225) | cubic | 2.98 | 0.0000 | -3.410 | 0.81 |
| Fm-3m (No. 225) | cubic | 3.30 | 0.0002 | -0.532 | — |
| — | — | 3.31 | 0.0007 | -0.409 | — |
| P63/mmc (No. 194) | hexagonal | 2.53 | 0.0149 | -0.517 | — |
| Fm-3m (No. 225) | cubic | 3.56 | 0.0280 | -0.504 | — |
| — | — | 3.66 | 0.0299 | -0.380 | — |
| F-43m (No. 216) | cubic | 4.77 | 0.0363 | -0.496 | — |
| F-43m (No. 216) | cubic | 4.49 | 0.0363 | -0.496 | — |
| Cm (No. 8) | monoclinic | 3.92 | 0.0456 | -0.486 | — |
| — | — | 4.58 | 0.0524 | -0.357 | — |
Applications
Where Lithium hydride is used.
Frequently Asked Questions
Common questions about Lithium hydride, answered from cross-validated data.
What is LiH?
Lithium hydride is a stable, semiconducting inorganic compound primarily utilized for hydrogen storage and as a reactive chemical intermediate.
What is LiH used for?
What is the band gap of LiH?
Is LiH a metal, semiconductor, or insulator?
Is LiH thermodynamically stable?
What is the crystal structure of LiH?
How many polymorphs of LiH are known?
What elements does LiH contain?
Where does the data for LiH come from?
How It Compares
Within the hydrogen storage hydrides class.
Within the diverse landscape of hydrogen storage hydrides, Lithium hydride is distinguished by its exceptional thermodynamic stability compared to more complex or volatile members like AlH3 or BH3. While compounds such as MgH2 and CaH2 are frequently studied for their reversible hydrogen cycling, Lithium hydride remains a foundational reference point in the class due to its structural simplicity and well-documented behavior across numerous reported phases.
Related Compounds
Other Hydrogen Storage Hydrides in the database.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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.
Analyze LiH in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →