Li4NCl
Li4NCl is a thermodynamically stable, semiconducting inorganic compound composed of lithium, nitrogen, and chlorine.
About Li4NCl
Li4NCl is a unique ternary compound composed of lithium, nitrogen, and chlorine. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration within its chemical system, drawing significant interest for its structural integrity and distinct electronic behavior.
Exhibiting semiconducting characteristics, this material serves as a subject of investigation for researchers exploring new solid-state ionics. Its presence across multiple structural databases highlights its importance as a well-defined phase in materials science discovery.
Key Properties
Cross-validated computational properties for Li4NCl, 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 Li4NCl. 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 Li4NCl, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 2.07 | 0.0000 | -1.055 | — |
| — | — | 2.02 | 0.0000 | -0.964 | — |
| — | — | 2.28 | 0.0352 | -0.929 | — |
| R-3m (No. 166) | trigonal | 1.96 | 0.0364 | -1.018 | — |
| R-3m (No. 166) | trigonal | 1.76 | 0.0542 | -3.934 | 1.73 |
| R-3m (No. 166) | trigonal | — | — | — | 1.70 |
| R-3m (No. 166) | trigonal | — | — | — | 1.72 |
| R-3m (No. 166) | trigonal | — | — | — | 1.66 |
Applications
Where Li4NCl is used.
Frequently Asked Questions
Common questions about Li4NCl, answered from cross-validated data.
What is Li4NCl?
Li4NCl is a thermodynamically stable, semiconducting inorganic compound composed of lithium, nitrogen, and chlorine.
What is Li4NCl used for?
What is the band gap of Li4NCl?
Is Li4NCl a metal, semiconductor, or insulator?
Is Li4NCl thermodynamically stable?
What is the crystal structure of Li4NCl?
How many polymorphs of Li4NCl are known?
What elements does Li4NCl contain?
Where does the data for Li4NCl come from?
How It Compares
As a distinct ternary phase, Li4NCl occupies a specialized niche in materials science, serving as a foundational example of stable lithium-based compounds that do not rely on complex transition metal architectures.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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