P2Ir
P2Ir is a thermodynamically stable semiconducting alloy composed of iridium and phosphorus used in catalytic materials research.
About P2Ir
P2Ir is a semiconducting member of the platinum-group alloy family, characterized by its position on the convex hull, which indicates high thermodynamic stability. This stability makes it a robust candidate for materials science investigations where consistent phase behavior is required under varying conditions.
The compound is part of a data-rich class of materials, supported by extensive structural documentation across multiple databases. Its electronic nature as a semiconductor distinguishes it from metallic alloys in the same group, offering unique potential for electronic and catalytic applications that require specific charge transport properties.
Key Properties
Cross-validated computational properties for P2Ir, 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 P2Ir. 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 P2Ir, 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. |
|---|---|---|---|---|---|
| — | — | 0.78 | 0.0000 | -0.884 | — |
| P21/c (No. 14) | monoclinic | 0.63 | 0.0000 | -24.273 | 9.20 |
| P21/c (No. 14) | monoclinic | 0.62 | 0.0000 | -0.711 | — |
| — | — | 0.00 | 0.1948 | -0.690 | — |
| — | — | 0.00 | 0.5453 | -0.339 | — |
| — | — | 0.00 | 0.6022 | -0.282 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.6429 | -0.068 | — |
| — | — | 0.00 | 1.1766 | 0.292 | — |
| — | — | 0.00 | 1.6137 | 0.729 | — |
| P1 (No. 1) | triclinic | — | — | — | 8.24 |
| P1 (No. 1) | triclinic | — | — | — | 10.79 |
| P1 (No. 1) | triclinic | — | — | — | 8.35 |
Applications
Where P2Ir is used.
Frequently Asked Questions
Common questions about P2Ir, answered from cross-validated data.
What is P2Ir?
P2Ir is a thermodynamically stable semiconducting alloy composed of iridium and phosphorus used in catalytic materials research.
What is P2Ir used for?
What is the band gap of P2Ir?
Is P2Ir a metal, semiconductor, or insulator?
Is P2Ir thermodynamically stable?
What is the crystal structure of P2Ir?
What is the density of P2Ir?
How many polymorphs of P2Ir are known?
What elements does P2Ir contain?
Where does the data for P2Ir come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse landscape of platinum-group alloys, P2Ir stands out for its specific semiconducting character compared to more metallic siblings like BaPd or LaRh. While it shares the structural complexity common to members like As2Ir and IrSe2, its thermodynamic stability places it among the most reliable phases for experimental synthesis and long-term functional stability.
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)
- 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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