Li2HN
lithium imide · lithium imide
Li2HN is a stable, semiconducting lithium-based hydride primarily studied for its potential in solid-state hydrogen storage technologies.
About lithium imide
Li2HN is a semiconducting hydride that sits prominently on the thermodynamic convex hull, indicating exceptional stability within the landscape of hydrogen storage materials. Its unique structural configuration makes it a subject of significant interest for researchers aiming to optimize reversible hydrogen uptake and release cycles.
As a key member of the hydrogen storage hydride class, this compound is investigated for its potential to improve the efficiency and kinetics of solid-state hydrogen reservoirs. Its stability and electronic properties are critical factors in the ongoing development of lightweight, high-capacity materials for future energy storage applications.
Key Properties
Cross-validated computational properties for lithium imide, 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 Li2HN. 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 Li2HN, 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 | 2.44 | 0.0000 | -0.634 | — |
| — | — | 2.39 | 0.0000 | -0.553 | — |
| Pnma (No. 62) | orthorhombic | 2.08 | 0.0000 | -4.470 | 1.38 |
| Imma (No. 74) | orthorhombic | 2.64 | 0.0083 | -4.462 | 1.50 |
| — | — | 3.01 | 0.0083 | -0.545 | — |
| Ima2 (No. 46) | orthorhombic | 0.00 | 0.0086 | -4.462 | 1.49 |
| P42/m (No. 84) | tetragonal | 2.75 | 0.0303 | -0.604 | — |
| P42/m (No. 84) | tetragonal | 2.60 | 0.0311 | -4.439 | 1.49 |
| — | — | 2.84 | 0.0311 | -0.522 | — |
| Imma (No. 74) | orthorhombic | 2.94 | 0.0370 | -0.597 | — |
| Imm2 (No. 44) | orthorhombic | 3.23 | 0.0622 | -0.572 | — |
| Imm2 (No. 44) | orthorhombic | 2.77 | 0.0646 | -4.406 | 1.45 |
Applications
Where lithium imide is used.
Frequently Asked Questions
Common questions about lithium imide, answered from cross-validated data.
What is Li2HN?
Li2HN is a stable, semiconducting lithium-based hydride primarily studied for its potential in solid-state hydrogen storage technologies.
What is Li2HN used for?
What is the band gap of Li2HN?
Is Li2HN a metal, semiconductor, or insulator?
Is Li2HN thermodynamically stable?
What is the crystal structure of Li2HN?
What is the density of Li2HN?
How many polymorphs of Li2HN are known?
What elements does Li2HN contain?
Where does the data for Li2HN come from?
How It Compares
Within the hydrogen storage hydrides class.
Within the diverse class of hydrogen storage hydrides, Li2HN occupies a distinct position compared to binary systems like LiH or MgH2. While simpler hydrides often face challenges with high desorption temperatures or poor kinetics, the ternary nature of Li2HN allows for more complex reaction pathways that can be leveraged to tune the thermodynamics of hydrogen release more effectively than in simpler counterparts.
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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