Li2HN
Lithium imide · Dilithium imide
Lithium imide is a chemical compound primarily studied for its potential in hydrogen storage applications. It is often investigated as a component in complex metal hydride systems due to its ability to reversibly store and release hydrogen gas.
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.
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 | 2.08 | 0.0000 | -4.470 | 1.38 |
| Imma (No. 74) | orthorhombic | 2.79 | 0.0083 | -4.462 | 1.50 |
| Ima2 (No. 46) | orthorhombic | 0.00 | 0.0086 | -4.462 | 1.49 |
| P42/m (No. 84) | tetragonal | 2.60 | 0.0311 | -4.439 | 1.49 |
| Imm2 (No. 44) | orthorhombic | 2.82 | 0.0646 | -4.406 | 1.45 |
| R3m (No. 160) | trigonal | 2.56 | 0.0858 | -4.385 | 1.41 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.41 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.44 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.38 |
| P42/m (No. 84) | Tetragonal | — | — | — | 1.53 |
| R3m (No. 160) | — | — | — | — | — |
| Imma (No. 74) | — | — | — | — | — |
Applications
Where Lithium imide is used.
Frequently Asked Questions
Common questions about Lithium imide, answered from cross-validated data.
What is Li2HN?
Lithium imide is a chemical compound primarily studied for its potential in hydrogen storage applications. It is often investigated as a component in complex metal hydride systems due to its ability to reversibly store and release hydrogen gas.
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?
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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