PCl3
Phosphorus trichloride · Phosphorus(III) chloride
Phosphorus trichloride is a colorless, volatile liquid that serves as a vital reagent in industrial chemistry. It is primarily used to introduce phosphorus into organic molecules during the synthesis of various chemical products.
ClP
Overview
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.
4.05 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
17
3 databases, 8 space groups
Crystallography
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 | -7.595 | 1.88 |
| Cm (No. 8) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| P-62m (No. 189) | — | — | — | — | — |
| C2 (No. 5) | Monoclinic | — | — | — | 2.38 |
| P1 (No. 1) | Triclinic | — | — | — | 1.52 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.71 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.57 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.60 |
| P2/m (No. 10) | Monoclinic | — | — | — | 3.41 |
| P1 (No. 1) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 2.15 |
Uses
Applications
Where Phosphorus trichloride is used.
Production of flame retardantsSynthesis of pesticidesManufacturing of herbicidesPreparation of organophosphorus compoundsIntermediate in the production of plasticizers
Reference
Frequently Asked Questions
Common questions about Phosphorus trichloride, answered from cross-validated data.
What is PCl3?
Phosphorus trichloride is a colorless, volatile liquid that serves as a vital reagent in industrial chemistry. It is primarily used to introduce phosphorus into organic molecules during the synthesis of various chemical products.
More questions
What is PCl3 used for?
Phosphorus trichloride (PCl3) is used in production of flame retardants, synthesis of pesticides, manufacturing of herbicides, preparation of organophosphorus compounds, and intermediate in the production of plasticizers.
What is the band gap of PCl3?
Phosphorus trichloride (PCl3) has a DFT-computed band gap of 4.05 eV across 17 reported structures.
Is PCl3 a metal, semiconductor, or insulator?
With a wide band gap up to 4.05 eV it is an insulator / wide-band-gap material.
Is PCl3 thermodynamically stable?
Yes — Phosphorus trichloride (PCl3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of PCl3?
The lowest-energy reported polymorph of Phosphorus trichloride (PCl3) is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of PCl3?
The computed density of the ground-state structure of Phosphorus trichloride (PCl3) is 1.88 g/cm³.
How many polymorphs of PCl3 are known?
17 structures of PCl3 are reported across 3 databases, spanning 8 distinct space groups.
What elements does PCl3 contain?
Phosphorus trichloride (PCl3) contains Cl and P (2 elements).
Where does the data for PCl3 come from?
PCl3 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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