Li5NCl2
Li5NCl2 is a thermodynamically stable semiconducting material composed of lithium, nitrogen, and chlorine.
About Li5NCl2
Li5NCl2 is a distinct inorganic compound characterized by its semiconducting electronic nature. As a material that resides on the convex hull, it exhibits notable thermodynamic stability, making it a subject of interest for researchers investigating stable lithium-based ionic or electronic conductors.
Its structural complexity is highlighted by its presence in multiple databases, reflecting a significant level of academic interest. This compound serves as a valuable case study for understanding how nitrogen and chlorine anions coordinate within a lithium-rich lattice to influence electronic behavior.
Key Properties
Cross-validated computational properties for Li5NCl2, 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 Li5NCl2. 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 Li5NCl2, 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. |
|---|---|---|---|---|---|
| — | — | 2.27 | 0.0048 | -1.223 | — |
| — | — | 2.50 | 0.0094 | -1.218 | — |
| R-3m (No. 166) | trigonal | 2.24 | 0.0357 | -1.251 | — |
| R-3m (No. 166) | trigonal | 1.94 | 0.0469 | -3.949 | 1.85 |
| P2/m (No. 10) | monoclinic | 2.33 | 0.0672 | -1.220 | — |
| P2/m (No. 10) | monoclinic | 1.95 | 0.0733 | -3.923 | 1.74 |
| P2/m (No. 10) | monoclinic | — | — | — | 1.78 |
| P2/m (No. 10) | monoclinic | — | — | — | 1.81 |
| R-3m (No. 166) | trigonal | — | — | — | 1.85 |
| P2/m (No. 10) | monoclinic | — | — | — | 1.74 |
| R-3m (No. 166) | trigonal | — | — | — | 1.82 |
| R-3m (No. 166) | trigonal | — | — | — | 1.78 |
Applications
Where Li5NCl2 is used.
Frequently Asked Questions
Common questions about Li5NCl2, answered from cross-validated data.
What is Li5NCl2?
Li5NCl2 is a thermodynamically stable semiconducting material composed of lithium, nitrogen, and chlorine.
What is Li5NCl2 used for?
What is the band gap of Li5NCl2?
Is Li5NCl2 a metal, semiconductor, or insulator?
Is Li5NCl2 thermodynamically stable?
What is the crystal structure of Li5NCl2?
How many polymorphs of Li5NCl2 are known?
What elements does Li5NCl2 contain?
Where does the data for Li5NCl2 come from?
How It Compares
As a thermodynamically stable semiconducting phase, Li5NCl2 represents a unique entry in the landscape of lithium-nitrogen-chlorine materials. It occupies a specialized niche, providing a stable structural framework that distinguishes it from more volatile or metastable compositions within the broader class of lithium-based halide-nitrides.
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.
Analyze Li5NCl2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →