IrSe3
IrSe3 is a metallic, metastable iridium-selenium compound used in the study of platinum-group alloy catalysts.
About IrSe3
IrSe3 is a metallic compound composed of iridium and selenium, falling under the category of platinum-group alloy catalysts. As a metastable material, it represents a complex structural arrangement that has been the subject of extensive investigation across multiple databases. Its electronic character suggests high conductivity, making it an intriguing candidate for catalytic research where metallic behavior is beneficial.
The material is primarily studied for its potential roles in electrochemical processes and advanced material synthesis. Its existence as a metastable phase highlights the intricate bonding dynamics between iridium and chalcogen elements, providing researchers with a distinct structural profile that differs from more common, highly stable alloys.
Key Properties
Cross-validated computational properties for IrSe3, 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.
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.
Reported Structures
Lowest-energy structures reported for IrSe3, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.00 | 0.0630 | -24.092 | 7.63 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.29 |
| P21/m (No. 11) | Monoclinic | — | — | — | 6.20 |
| P21/m (No. 11) | Monoclinic | — | — | — | 5.73 |
| Cm (No. 8) | Monoclinic | — | — | — | 12.98 |
| Cm (No. 8) | Monoclinic | — | — | — | 12.17 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.27 |
| R3m (No. 160) | Trigonal | — | — | — | 8.98 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.93 |
| P3m1 (No. 156) | Trigonal | — | — | — | 6.14 |
| Cm (No. 8) | Monoclinic | — | — | — | 9.48 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.53 |
Applications
Where IrSe3 is used.
Frequently Asked Questions
Common questions about IrSe3, answered from cross-validated data.
What is IrSe3?
IrSe3 is a metallic, metastable iridium-selenium compound used in the study of platinum-group alloy catalysts.
What is IrSe3 used for?
What is the band gap of IrSe3?
Is IrSe3 a metal, semiconductor, or insulator?
Is IrSe3 thermodynamically stable?
What is the crystal structure of IrSe3?
What is the density of IrSe3?
How many polymorphs of IrSe3 are known?
What elements does IrSe3 contain?
Where does the data for IrSe3 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloy catalysts, IrSe3 occupies a distinct niche compared to its sibling IrSe2. While IrSe2 is often recognized for its specific stoichiometry and stability, IrSe3 represents a more complex, metastable phase that challenges standard structural expectations for iridium-based chalcogenides, offering a different set of physical properties compared to simpler binary systems like BaPd or LaRh.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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