PCl3
Phosphorus trichloride · Phosphorus(III) chloride
Phosphorus trichloride is a stable, insulating chemical compound widely used as a key precursor in the production of pesticides, flame retardants, and various organophosphorus industrial chemicals.
About Phosphorus trichloride
Phosphorus trichloride is a thermodynamically stable compound that serves as a fundamental building block in inorganic chemistry. Its insulating electronic character and well-defined structural profile make it a reliable reagent for various chemical transformations. The compound is highly valued for its reactivity in forming phosphorus-carbon and phosphorus-oxygen bonds, which are critical for the production of diverse chemical derivatives. Its stability on the convex hull ensures it remains a consistent and predictable starting material in industrial synthesis pipelines.
Key Properties
Cross-validated computational properties for Phosphorus 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 PCl3. 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 PCl3, 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 | 4.05 | 0.0000 | -3.901 | 1.88 |
| — | — | 3.92 | 0.0000 | -1.030 | — |
| Pnma (No. 62) | orthorhombic | 3.77 | 0.0000 | -0.666 | — |
| — | — | 3.84 | 0.0035 | -1.026 | — |
| — | — | 3.92 | 0.0106 | -1.019 | — |
| P1 (No. 1) | triclinic | 3.62 | 0.0163 | -0.649 | — |
| P-62m (No. 189) | hexagonal | 0.61 | 0.4377 | -0.228 | — |
| Cm (No. 8) | monoclinic | 0.43 | 0.4517 | -0.214 | — |
| — | — | 1.98 | 0.5284 | -0.501 | — |
| — | — | 0.00 | 1.3517 | 0.322 | — |
| — | — | 0.00 | 1.3522 | 0.323 | — |
| — | — | 0.00 | 1.5245 | 0.495 | — |
Applications
Where Phosphorus trichloride is used.
Frequently Asked Questions
Common questions about Phosphorus trichloride, answered from cross-validated data.
What is PCl3?
Phosphorus trichloride is a stable, insulating chemical compound widely used as a key precursor in the production of pesticides, flame retardants, and various organophosphorus industrial chemicals.
What is PCl3 used for?
What is the band gap of PCl3?
Is PCl3 a metal, semiconductor, or insulator?
Is PCl3 thermodynamically stable?
What is the crystal structure of PCl3?
What is the density of PCl3?
How many polymorphs of PCl3 are known?
What elements does PCl3 contain?
Where does the data for PCl3 come from?
How It Compares
As a primary phosphorus halide, this compound stands as a cornerstone of its chemical class, providing a versatile platform for synthetic chemistry that is widely recognized for its reliability and consistent structural behavior across multiple experimental datasets.
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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