PI3
Phosphorus triiodide · Phosphorus(III) iodide
Phosphorus triiodide is a red crystalline solid that is highly reactive and sensitive to moisture. It is primarily utilized in organic synthesis as a specialized reagent for converting alcohols into alkyl iodides.
IP
Overview
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.
2.27 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.
24
3 databases, 8 space groups
Crystallography
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 | 2.27 | 0.0000 | -2.839 | 3.91 |
| P1 (No. 1) | Triclinic | — | — | — | 7.10 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 3.97 |
| Cm (No. 8) | Monoclinic | — | — | — | 9.84 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 5.65 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 3.89 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 9.40 |
| P1 (No. 1) | Triclinic | — | — | — | 4.77 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 5.73 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.92 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.77 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.26 |
Uses
Applications
Where Phosphorus triiodide is used.
Organic synthesisChemical reagentDeoxygenation reactions
Reference
Frequently Asked Questions
Common questions about Phosphorus triiodide, answered from cross-validated data.
What is PI3?
Phosphorus triiodide is a red crystalline solid that is highly reactive and sensitive to moisture. It is primarily utilized in organic synthesis as a specialized reagent for converting alcohols into alkyl iodides.
More questions
What is PI3 used for?
Phosphorus triiodide (PI3) is used in organic synthesis, chemical reagent, and deoxygenation reactions.
What is the band gap of PI3?
Phosphorus triiodide (PI3) has a DFT-computed band gap of 2.27 eV across 24 reported structures.
Is PI3 a metal, semiconductor, or insulator?
With a band gap up to 2.27 eV it is a semiconductor.
Is PI3 thermodynamically stable?
Yes — Phosphorus triiodide (PI3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of PI3?
The lowest-energy reported polymorph of Phosphorus triiodide (PI3) is hexagonal symmetry, space group P63 (No. 173).
What is the density of PI3?
The computed density of the ground-state structure of Phosphorus triiodide (PI3) is 3.91 g/cm³.
How many polymorphs of PI3 are known?
24 structures of PI3 are reported across 3 databases, spanning 8 distinct space groups.
What elements does PI3 contain?
Phosphorus triiodide (PI3) contains I and P (2 elements).
Where does the data for PI3 come from?
PI3 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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