PI3
Phosphorus triiodide · Phosphorus(III) iodide
Phosphorus triiodide is a stable semiconducting compound frequently employed as a chemical reagent in organic synthesis.
About Phosphorus triiodide
Phosphorus triiodide is a thermodynamically stable compound that serves as a vital phosphorus-based reagent. Its semiconducting electronic character and structural versatility make it a significant subject of study, with numerous reported structural configurations documented in material databases.
This compound is primarily utilized for its ability to facilitate specific chemical transformations, particularly in halogenation reactions. Its stability and reactivity profile allow it to function effectively in laboratory and industrial settings where precise molecular modifications are required.
Key Properties
Cross-validated computational properties for Phosphorus triiodide, 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 PI3. 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 PI3, 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. |
|---|---|---|---|---|---|
| P63 (No. 173) | hexagonal | 2.29 | 0.0000 | -2.839 | 3.91 |
| P63 (No. 173) | hexagonal | 1.97 | 0.0002 | -0.038 | — |
| — | — | 2.26 | 0.0200 | -0.245 | — |
| — | — | 1.99 | 0.0238 | -0.241 | — |
| — | — | 1.79 | 0.0735 | -0.191 | — |
| — | — | 1.29 | 0.2491 | -0.016 | — |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.3085 | 0.271 | — |
| — | — | 0.00 | 0.5915 | 0.354 | — |
| — | — | 0.00 | 0.7123 | 0.447 | — |
| — | — | 0.00 | 0.9404 | 0.676 | — |
| — | — | 0.00 | 1.0423 | 0.778 | — |
| Cm (No. 8) | monoclinic | — | — | — | 9.84 |
Applications
Where Phosphorus triiodide is used.
Frequently Asked Questions
Common questions about Phosphorus triiodide, answered from cross-validated data.
What is PI3?
Phosphorus triiodide is a stable semiconducting compound frequently employed as a chemical reagent in organic synthesis.
What is PI3 used for?
What is the band gap of PI3?
Is PI3 a metal, semiconductor, or insulator?
Is PI3 thermodynamically stable?
What is the crystal structure of PI3?
What is the density of PI3?
How many polymorphs of PI3 are known?
What elements does PI3 contain?
Where does the data for PI3 come from?
How It Compares
As a standalone phosphorus halide, phosphorus triiodide represents a key member of the phosphorus-iodine system, providing a distinct chemical reactivity profile compared to other phosphorus halides that are often used in similar synthetic pathways.
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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