Ir3Se
Ir3Se is a metallic iridium-selenium alloy that serves as a subject of study in the field of platinum-group catalytic materials.
About Ir3Se
Ir3Se is a metallic compound belonging to the platinum-group alloy catalyst class. Its electronic structure is characterized by a lack of a band gap, consistent with its metallic nature, which is a key feature for materials intended for catalytic applications. While it has been identified in numerous structural reports, thermodynamic analysis suggests it exists above the hull, indicating potential metastability under standard conditions. This complexity makes it a subject of interest for researchers investigating the phase stability and catalytic potential of iridium-rich chalcogenides. Its structural diversity across multiple databases highlights its prominence in computational materials science.
Key Properties
Cross-validated computational properties for Ir3Se, aggregated across 5 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 Ir3Se, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.6824 | -42.324 | 17.71 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 21.33 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 17.37 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 14.68 |
| Pm (No. 6) | Monoclinic | — | — | — | 19.28 |
| P1 (No. 1) | Triclinic | — | — | — | 21.48 |
| Cm (No. 8) | Monoclinic | — | — | — | 14.46 |
| Cm (No. 8) | Monoclinic | — | — | — | 17.86 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 17.35 |
| Pm (No. 6) | Monoclinic | — | — | — | 14.07 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 17.56 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 14.48 |
Applications
Where Ir3Se is used.
Frequently Asked Questions
Common questions about Ir3Se, answered from cross-validated data.
What is Ir3Se?
Ir3Se is a metallic iridium-selenium alloy that serves as a subject of study in the field of platinum-group catalytic materials.
What is Ir3Se used for?
What is the band gap of Ir3Se?
Is Ir3Se a metal, semiconductor, or insulator?
Is Ir3Se thermodynamically stable?
What is the crystal structure of Ir3Se?
What is the density of Ir3Se?
How many polymorphs of Ir3Se are known?
What elements does Ir3Se contain?
Where does the data for Ir3Se come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, Ir3Se occupies a distinct niche compared to more stable or differently coordinated members like IrSe2 or As2Ir. While many of its peers exhibit varied stoichiometric ratios and electronic behaviors, Ir3Se is notable for its high iridium content, which influences its catalytic properties and structural arrangement relative to other binary iridium-selenium or iridium-arsenic compounds.
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.
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