PI2
Phosphorus diiodide is a binary inorganic compound composed of phosphorus and iodine. It is primarily utilized as a specialized reagent in organic synthesis for various chemical transformations.
IP
Overview
Key Properties
Cross-validated computational properties for PI2, 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.
1.93 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.
34
4 databases, 15 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for PI2, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 1.93 | 0.0000 | -3.135 | 3.90 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.91 |
| P1 (No. 1) | Triclinic | — | — | — | 7.03 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.40 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 9.70 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 3.74 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 5.60 |
| C2 (No. 5) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| P6/mmm (No. 191) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 3.28 |
Uses
Applications
Where PI2 is used.
Organic synthesisChemical research
Reference
Frequently Asked Questions
Common questions about PI2, answered from cross-validated data.
What is PI2?
Phosphorus diiodide is a binary inorganic compound composed of phosphorus and iodine. It is primarily utilized as a specialized reagent in organic synthesis for various chemical transformations.
More questions
What is PI2 used for?
PI2 is used in organic synthesis and chemical research.
What is the band gap of PI2?
PI2 has a DFT-computed band gap of 1.93 eV across 34 reported structures.
Is PI2 a metal, semiconductor, or insulator?
With a band gap up to 1.93 eV it is a semiconductor.
Is PI2 thermodynamically stable?
Yes — PI2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of PI2?
The lowest-energy reported polymorph of PI2 is triclinic symmetry, space group P-1 (No. 2).
What is the density of PI2?
The computed density of the ground-state structure of PI2 is 3.90 g/cm³.
How many polymorphs of PI2 are known?
34 structures of PI2 are reported across 4 databases, spanning 15 distinct space groups.
What elements does PI2 contain?
PI2 contains I and P (2 elements).
Where does the data for PI2 come from?
PI2 data is cross-referenced from materials_project, mpaloe, jarvis, cod.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
Analyze PI2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →