Cl5P
Phosphorus pentachloride · PCl5
Phosphorus pentachloride is a stable, semiconducting chemical reagent primarily used as a chlorinating agent in organic synthesis.
About Phosphorus pentachloride
Phosphorus pentachloride is a thermodynamically stable compound that plays a critical role as a reagent in organic synthesis. It functions as a semiconducting material, distinguishing it from simpler phosphorus halides and highlighting its unique electronic structure within its chemical family.
Due to its high reactivity as a chlorinating agent, it is widely utilized in the production of various chemical intermediates. Its stability on the convex hull ensures its reliability as a precursor in industrial processes, making it a cornerstone for synthesizing complex organophosphorus compounds.
Key Properties
Cross-validated computational properties for Phosphorus pentachloride, aggregated across 4 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.
Reported Structures
Lowest-energy structures reported for Cl5P, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.75 | 0.0000 | -7.278 | 2.19 |
| P4/n (No. 85) | tetragonal | 1.79 | 0.0039 | -7.274 | 2.09 |
| Cm (No. 8) | — | — | — | — | — |
| — | — | — | — | — | 1.71 |
| — | — | — | — | — | — |
Applications
Where Phosphorus pentachloride is used.
Frequently Asked Questions
Common questions about Phosphorus pentachloride, answered from cross-validated data.
What is Cl5P?
Phosphorus pentachloride is a stable, semiconducting chemical reagent primarily used as a chlorinating agent in organic synthesis.
What is Cl5P used for?
What is the band gap of Cl5P?
Is Cl5P a metal, semiconductor, or insulator?
Is Cl5P thermodynamically stable?
What is the crystal structure of Cl5P?
What is the density of Cl5P?
How many polymorphs of Cl5P are known?
What elements does Cl5P contain?
Where does the data for Cl5P come from?
How It Compares
As a standalone representative of its class, phosphorus pentachloride serves as a primary benchmark for reactivity and structural stability in phosphorus-chlorine chemistry, offering a well-characterized profile that informs the study of related halide-based materials.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
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