PrI3
PrI3 is a stable semiconducting praseodymium triiodide used primarily in advanced materials research.
About PrI3
PrI3 is a thermodynamically stable inorganic compound composed of praseodymium and iodine. As a semiconducting material, it represents a key member of the rare-earth halide family, characterized by its position on the convex hull which indicates robust stability under standard conditions.
This compound is of significant interest in materials science due to its structural diversity, with multiple reported configurations across major databases. Its electronic properties and crystalline behavior make it a valuable subject for fundamental studies in halide chemistry and potential solid-state applications.
Key Properties
Cross-validated computational properties for PrI3, 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 PrI3. 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 PrI3, 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. |
|---|---|---|---|---|---|
| — | — | 2.08 | 0.0000 | -1.576 | — |
| P63/mmc (No. 194) | hexagonal | 1.95 | 0.0000 | -4.032 | 3.86 |
| P63/mmc (No. 194) | hexagonal | 1.58 | 0.0000 | -1.373 | — |
| — | — | 3.02 | 0.0061 | -1.570 | — |
| — | — | 2.41 | 0.0325 | -1.544 | — |
| — | — | 2.41 | 0.0328 | -1.543 | — |
| — | — | 0.00 | 0.0329 | -1.543 | — |
| — | — | 2.73 | 0.0675 | -1.509 | — |
| C2/m (No. 12) | monoclinic | 1.59 | 0.0866 | -1.286 | — |
| — | — | 1.17 | 0.1373 | -1.439 | — |
| — | — | 0.90 | 0.5140 | -1.062 | — |
| — | — | 0.98 | 0.5225 | -1.054 | — |
Applications
Where PrI3 is used.
Frequently Asked Questions
Common questions about PrI3, answered from cross-validated data.
What is PrI3?
PrI3 is a stable semiconducting praseodymium triiodide used primarily in advanced materials research.
What is PrI3 used for?
What is the band gap of PrI3?
Is PrI3 a metal, semiconductor, or insulator?
Is PrI3 thermodynamically stable?
What is the crystal structure of PrI3?
What is the density of PrI3?
How many polymorphs of PrI3 are known?
What elements does PrI3 contain?
Where does the data for PrI3 come from?
How It Compares
As a distinct rare-earth triiodide, PrI3 serves as a foundational example of how lanthanide halides exhibit semiconducting behavior and structural versatility. It occupies a critical space in the study of heavy metal halides, providing a benchmark for understanding the electronic and thermodynamic trends within this specific group of materials.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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