PtI2
Platinum(II) iodide
Platinum(II) iodide is a stable, semiconducting inorganic compound composed of platinum and iodine that serves as a specialized material in catalytic research.
About Platinum(II) iodide
Platinum(II) iodide is a thermodynamically stable compound that occupies a distinct position within the platinum-group alloy catalyst family. As a semiconducting material, it exhibits electronic properties that differentiate it from the more metallic members of the group, making it a subject of interest for specialized chemical synthesis and material design.
With a significant number of reported structures across various databases, this compound is well-documented for its structural diversity. Its stability on the convex hull underscores its robustness, providing a reliable platform for researchers investigating the interplay between halide coordination and platinum-group metal reactivity.
Key Properties
Cross-validated computational properties for Platinum(II) iodide, 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 PtI2. 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 PtI2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.23 | 0.0000 | -3.456 | 7.19 |
| — | — | 1.12 | 0.0000 | -0.266 | — |
| P21/c (No. 14) | monoclinic | 1.13 | 0.0011 | -0.127 | — |
| — | — | 0.73 | 0.0443 | -0.222 | — |
| — | — | 0.68 | 0.0480 | -0.218 | — |
| — | — | 0.00 | 0.2773 | 0.011 | — |
| — | — | 0.00 | 0.3301 | 0.064 | — |
| — | — | 0.00 | 1.7577 | 1.492 | — |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.91 |
| C222 (No. 21) | orthorhombic | — | — | — | 7.64 |
| Cm (No. 8) | monoclinic | — | — | — | 7.91 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.30 |
Applications
Where Platinum(II) iodide is used.
Frequently Asked Questions
Common questions about Platinum(II) iodide, answered from cross-validated data.
What is PtI2?
Platinum(II) iodide is a stable, semiconducting inorganic compound composed of platinum and iodine that serves as a specialized material in catalytic research.
What is PtI2 used for?
What is the band gap of PtI2?
Is PtI2 a metal, semiconductor, or insulator?
Is PtI2 thermodynamically stable?
What is the crystal structure of PtI2?
What is the density of PtI2?
How many polymorphs of PtI2 are known?
What elements does PtI2 contain?
Where does the data for PtI2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike many of the metallic or intermetallic compounds in its class, such as LaRh or BaPd, platinum(II) iodide is characterized by its semiconducting electronic nature. While siblings like As2Pt or IrSe2 focus on complex metallic bonding environments, this iodide-based compound highlights the versatility of platinum when paired with chalcogens or halogens to tune electronic behavior for specific catalytic applications.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
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)
- 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)
- 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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