Li3N
Lithium nitride · trilithium nitride
Lithium nitride is a stable, semiconducting binary compound primarily studied for its potential as a solid-state electrolyte in advanced battery systems.
About Lithium nitride
Lithium nitride is a binary compound composed of lithium and nitrogen that exists as a thermodynamically stable phase on the convex hull. As a semiconducting material, it has garnered significant attention in materials science research due to its unique structural characteristics and potential for ionic conductivity.
This compound is frequently investigated for its role in energy storage and solid-state electrolyte technologies. Its ability to facilitate lithium-ion transport makes it a subject of interest for advanced battery architectures and chemical synthesis applications.
Key Properties
Cross-validated computational properties for Lithium nitride, aggregated across 5 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 Li3N. 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 Li3N, 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. |
|---|---|---|---|---|---|
| — | — | 1.22 | 0.0000 | -0.426 | — |
| P-3m1 (No. 164) | trigonal | 1.20 | 0.0000 | -0.574 | — |
| P6/mmm (No. 191) | hexagonal | 0.98 | 0.0000 | -4.555 | 1.33 |
| P63/mmc (No. 194) | hexagonal | 1.22 | 0.0039 | -4.551 | 1.72 |
| — | — | 1.59 | 0.0091 | -0.417 | — |
| P6/mmm (No. 191) | hexagonal | 1.29 | 0.0469 | -0.527 | — |
| P63/mmc (No. 194) | hexagonal | 1.63 | 0.0593 | -0.515 | — |
| — | — | 3.90 | 0.1475 | -0.278 | — |
| — | — | 3.90 | 0.1478 | -0.278 | — |
| — | — | 0.00 | 0.2324 | -0.193 | — |
| — | — | 0.00 | 0.4850 | 0.059 | — |
| P6/mmm (No. 191) | hexagonal | — | — | — | 1.29 |
Applications
Where Lithium nitride is used.
Frequently Asked Questions
Common questions about Lithium nitride, answered from cross-validated data.
What is Li3N?
Lithium nitride is a stable, semiconducting binary compound primarily studied for its potential as a solid-state electrolyte in advanced battery systems.
What is Li3N used for?
What is the band gap of Li3N?
Is Li3N a metal, semiconductor, or insulator?
Is Li3N thermodynamically stable?
What is the crystal structure of Li3N?
What is the density of Li3N?
How many polymorphs of Li3N are known?
What elements does Li3N contain?
Where does the data for Li3N come from?
How It Compares
As a foundational binary nitride, lithium nitride serves as a critical reference point for understanding the behavior of alkali metal nitrides. It is distinguished by its high degree of thermodynamic stability and its well-documented structural diversity, which distinguishes it from more complex or less stable ternary nitride systems.
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.
- 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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