LiN3
Lithium azide · lithium trinitride
Lithium azide is a stable, insulating inorganic salt frequently utilized as a source of reactive nitrogen in chemical synthesis.
About Lithium azide
Lithium azide is a distinct inorganic compound characterized by its insulating electronic nature and high thermodynamic stability. As a member of the azide family, it serves as a critical nitrogen-rich precursor in various synthetic pathways and energetic material research.
Its structural landscape is remarkably diverse, supported by a vast collection of reported configurations across major materials databases. This extensive data availability underscores its importance as a fundamental subject for studying ionic bonding and nitrogen-based chemistry.
Key Properties
Cross-validated computational properties for Lithium azide, aggregated across 4 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 LiN3. 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 LiN3, 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. |
|---|---|---|---|---|---|
| — | — | 3.70 | 0.0000 | -0.273 | — |
| C2/m (No. 12) | monoclinic | 3.64 | 0.0000 | -7.649 | 1.93 |
| C2/m (No. 12) | monoclinic | 3.71 | 0.0572 | -0.203 | — |
| P-1 (No. 2) | triclinic | 3.65 | 0.1056 | -0.154 | — |
| — | — | 0.00 | 1.0796 | 0.806 | — |
| — | — | 0.00 | 2.4663 | 2.193 | — |
| — | — | 0.00 | 2.5170 | 2.244 | — |
| — | — | 0.00 | 2.6475 | 2.374 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.76 |
| Cm (No. 8) | monoclinic | — | — | — | 2.39 |
| P1 (No. 1) | triclinic | — | — | — | 2.28 |
| P-1 (No. 2) | triclinic | — | — | — | 3.53 |
Applications
Where Lithium azide is used.
Frequently Asked Questions
Common questions about Lithium azide, answered from cross-validated data.
What is LiN3?
Lithium azide is a stable, insulating inorganic salt frequently utilized as a source of reactive nitrogen in chemical synthesis.
What is LiN3 used for?
What is the band gap of LiN3?
Is LiN3 a metal, semiconductor, or insulator?
Is LiN3 thermodynamically stable?
What is the crystal structure of LiN3?
What is the density of LiN3?
How many polymorphs of LiN3 are known?
What elements does LiN3 contain?
Where does the data for LiN3 come from?
How It Compares
As a standalone representative of its chemical class in this context, lithium azide serves as a primary reference point for understanding the behavior of alkali metal azides. Its position on the convex hull establishes it as a robust benchmark for evaluating the stability and reactivity of related nitrogen-rich ionic solids.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze LiN3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →