NCl3
Nitrogen trichloride · trichloramine
Nitrogen trichloride is a volatile and highly reactive nitrogen-chlorine compound often utilized in specialized industrial chlorination processes.
About Nitrogen trichloride
Nitrogen trichloride is a highly reactive inorganic compound characterized by its distinct electronic properties. As a semiconducting material that sits above the thermodynamic hull, it is known for its inherent instability and tendency to decompose under various conditions.
Due to its high reactivity, this compound is primarily utilized in specialized chemical synthesis and industrial chlorination processes. Its unique bonding structure makes it a subject of significant interest in fundamental chemical research despite the challenges associated with its handling.
Key Properties
Cross-validated computational properties for Nitrogen trichloride, 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 NCl3. 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 NCl3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.16 | 0.0297 | -3.441 | 2.02 |
| — | — | 1.38 | 0.7628 | 0.763 | — |
| Cm (No. 8) | monoclinic | 0.88 | 0.7833 | 0.779 | — |
| P1 (No. 1) | triclinic | 0.78 | 0.7895 | 0.786 | — |
| — | — | 0.39 | 1.0256 | 1.026 | — |
| — | — | 0.00 | 1.2977 | 1.298 | — |
| — | — | 0.00 | 1.7706 | 1.771 | — |
| — | — | 0.00 | 1.8839 | 1.884 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.76 |
| P-1 (No. 2) | triclinic | — | — | — | 1.81 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.94 |
| P-421m (No. 113) | tetragonal | — | — | — | 4.40 |
Applications
Where Nitrogen trichloride is used.
Frequently Asked Questions
Common questions about Nitrogen trichloride, answered from cross-validated data.
What is NCl3?
Nitrogen trichloride is a volatile and highly reactive nitrogen-chlorine compound often utilized in specialized industrial chlorination processes.
What is NCl3 used for?
What is the band gap of NCl3?
Is NCl3 a metal, semiconductor, or insulator?
Is NCl3 thermodynamically stable?
What is the crystal structure of NCl3?
What is the density of NCl3?
How many polymorphs of NCl3 are known?
What elements does NCl3 contain?
Where does the data for NCl3 come from?
How It Compares
As a standalone compound in this context, nitrogen trichloride represents a distinct class of nitrogen-halogen species that are defined by their high energy states and significant reactivity compared to more inert, stable inorganic solids.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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