P3Ir
P3Ir is a stable, semimetallic platinum-iridium compound used in the study of advanced catalytic materials.
About P3Ir
P3Ir is a thermodynamically stable intermetallic compound within the platinum-group alloy family. Characterized by a near-zero-gap electronic structure, it functions as a semimetallic material, offering unique charge carrier dynamics that are highly valued in specialized catalytic research. Its position on the convex hull underscores its structural robustness under standard conditions. The material is frequently studied for its potential to facilitate complex chemical transformations where traditional noble metal catalysts might be limited by their electronic configurations. Its structural diversity is highlighted by numerous reported configurations across multiple databases, making it a significant subject for computational and experimental materials science.
Key Properties
Cross-validated computational properties for P3Ir, 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 P3Ir. 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 P3Ir, 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. |
|---|---|---|---|---|---|
| — | — | 0.25 | 0.0000 | -0.834 | — |
| Im-3 (No. 204) | cubic | 0.23 | 0.0000 | -0.628 | — |
| Im-3 (No. 204) | cubic | 0.08 | 0.0000 | -20.575 | 7.28 |
| Cm (No. 8) | monoclinic | 0.00 | 0.4854 | -0.143 | — |
| — | — | 0.00 | 0.8762 | 0.043 | — |
| — | — | 0.00 | 1.1001 | 0.266 | — |
| — | — | 0.00 | 1.1233 | 0.290 | — |
| — | — | 0.00 | 1.2925 | 0.459 | — |
| Amm2 (No. 38) | orthorhombic | — | — | — | 5.66 |
| P1 (No. 1) | triclinic | — | — | — | 10.11 |
| P1 (No. 1) | triclinic | — | — | — | 4.29 |
| P1 (No. 1) | triclinic | — | — | — | 6.52 |
Applications
Where P3Ir is used.
Frequently Asked Questions
Common questions about P3Ir, answered from cross-validated data.
What is P3Ir?
P3Ir is a stable, semimetallic platinum-iridium compound used in the study of advanced catalytic materials.
What is P3Ir used for?
What is the band gap of P3Ir?
Is P3Ir a metal, semiconductor, or insulator?
Is P3Ir thermodynamically stable?
What is the crystal structure of P3Ir?
How many polymorphs of P3Ir are known?
What elements does P3Ir contain?
Where does the data for P3Ir come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the broader class of platinum-group alloys, P3Ir stands out for its specific semimetallic character compared to more traditional metallic or insulating siblings like P3Ru or LaRh. While many members of this group are investigated for their structural stability, P3Ir maintains a distinct profile that bridges the gap between simple binary alloys and more complex pnictide-based catalytic systems like As2Ir.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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