Li4HN
Li4HN is a stable, semiconducting complex hydride material primarily researched for its potential role in solid-state hydrogen storage technologies.
About Li4HN
Li4HN is a complex hydride that functions as a semiconducting material within the hydrogen storage class. Its position on the thermodynamic convex hull indicates high stability, making it a subject of significant interest for researchers investigating reversible hydrogen uptake and release mechanisms.
This compound is part of a broader family of light-metal hydrides designed to address the challenges of high-density energy storage. Its structural complexity and electronic properties contribute to the ongoing efforts to optimize material performance for practical hydrogen-based fuel applications.
Key Properties
Cross-validated computational properties for Li4HN, 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 Li4HN. 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 Li4HN, 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. |
|---|---|---|---|---|---|
| I41/a (No. 88) | tetragonal | 2.12 | 0.0000 | -0.561 | — |
| I41/a (No. 88) | tetragonal | 2.12 | 0.0000 | -0.561 | — |
| — | — | 1.98 | 0.0000 | -0.424 | — |
| I41/a (No. 88) | tetragonal | 1.99 | 0.0286 | -3.669 | 1.25 |
| C2/c (No. 15) | monoclinic | 2.20 | 0.0364 | -0.524 | — |
| I41/a (No. 88) | tetragonal | — | — | — | 1.21 |
| I41/a (No. 88) | tetragonal | — | — | — | 1.25 |
| I41/a (No. 88) | tetragonal | — | — | — | 1.25 |
| I41/a (No. 88) | tetragonal | — | — | — | 1.25 |
Applications
Where Li4HN is used.
Frequently Asked Questions
Common questions about Li4HN, answered from cross-validated data.
What is Li4HN?
Li4HN is a stable, semiconducting complex hydride material primarily researched for its potential role in solid-state hydrogen storage technologies.
What is Li4HN used for?
What is the band gap of Li4HN?
Is Li4HN a metal, semiconductor, or insulator?
Is Li4HN thermodynamically stable?
What is the crystal structure of Li4HN?
How many polymorphs of Li4HN are known?
What elements does Li4HN contain?
Where does the data for Li4HN come from?
How It Compares
Within the hydrogen storage hydrides class.
Within the hydrogen storage hydride class, Li4HN occupies a distinct niche compared to simpler binary hydrides like LiH or MgH2. While binary hydrides are often limited by their specific decomposition kinetics, Li4HN offers a more complex chemical framework that can potentially tune the thermodynamics of hydrogen desorption, placing it in a category of advanced materials that aim to surpass the limitations seen in standard systems like AlH3 or CaH2.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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