N3Cl
N3Cl is a metastable, semiconducting compound composed of nitrogen and chlorine that is of interest for its diverse structural possibilities.
About N3Cl
N3Cl is a nitrogen-rich compound that exhibits semiconducting electronic behavior. Due to its position above the thermodynamic hull, it is considered a metastable material, which presents unique challenges and opportunities for synthesis and structural characterization.
Despite its instability, the compound has attracted significant research interest, evidenced by a wide variety of reported structures across multiple databases. Understanding its bonding environment is essential for researchers investigating high-energy density materials and nitrogen-rich chemistry.
Key Properties
Cross-validated computational properties for N3Cl, 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 N3Cl. 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 N3Cl, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 2.36 | 0.5766 | -6.139 | 1.30 |
| Cmc21 (No. 36) | orthorhombic | 2.20 | 0.7667 | 0.755 | — |
| — | — | 0.00 | 1.5310 | 1.531 | — |
| — | — | 0.00 | 2.8654 | 2.865 | — |
| — | — | 0.00 | 3.5646 | 3.565 | — |
| — | — | 0.00 | 3.7727 | 3.773 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.17 |
| P-1 (No. 2) | triclinic | — | — | — | 2.95 |
| P1 (No. 1) | triclinic | — | — | — | 2.72 |
| P1 (No. 1) | triclinic | — | — | — | 2.92 |
| P1 (No. 1) | triclinic | — | — | — | 3.47 |
| P1 (No. 1) | triclinic | — | — | — | 2.25 |
Applications
Where N3Cl is used.
Frequently Asked Questions
Common questions about N3Cl, answered from cross-validated data.
What is N3Cl?
N3Cl is a metastable, semiconducting compound composed of nitrogen and chlorine that is of interest for its diverse structural possibilities.
What is N3Cl used for?
What is the band gap of N3Cl?
Is N3Cl a metal, semiconductor, or insulator?
Is N3Cl thermodynamically stable?
What is the crystal structure of N3Cl?
What is the density of N3Cl?
How many polymorphs of N3Cl are known?
What elements does N3Cl contain?
Where does the data for N3Cl come from?
How It Compares
As a unique nitrogen-halogen species, N3Cl serves as a focal point for studying metastable phases that do not readily exist in a ground-state equilibrium. It represents a specialized case in the broader landscape of nitrogen-based materials, where structural complexity often arises from the inherent instability of the nitrogen-nitrogen bonding network.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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