Ir3Se8
Ir3Se8 is a thermodynamically stable metallic alloy composed of iridium and selenium used in catalytic research.
About Ir3Se8
Ir3Se8 is a distinct member of the platinum-group alloy catalysts, characterized by its metallic electronic nature and robust thermodynamic stability. As a compound residing on the convex hull, it represents a highly stable configuration of iridium and selenium, making it a subject of significant interest for structural and electrochemical studies. Its unique composition allows for versatile interactions in catalytic environments where metallic conductivity is essential for performance. The compound has been extensively documented across multiple databases, reflecting its importance in materials science research and its potential for specialized industrial use. Its structural integrity ensures reliability in demanding chemical processes, positioning it as a key material for further exploration in catalytic design.
Key Properties
Cross-validated computational properties for Ir3Se8, 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 Ir3Se8, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 0.00 | 0.0000 | -25.050 | 9.18 |
| R-3 (No. 148) | Trigonal | — | — | — | 9.01 |
| R-3 (No. 148) | Trigonal | — | — | — | 9.47 |
| R-3 (No. 148) | Trigonal | — | — | — | 9.20 |
| R-3 (No. 148) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
Applications
Where Ir3Se8 is used.
Frequently Asked Questions
Common questions about Ir3Se8, answered from cross-validated data.
What is Ir3Se8?
Ir3Se8 is a thermodynamically stable metallic alloy composed of iridium and selenium used in catalytic research.
What is Ir3Se8 used for?
What is the band gap of Ir3Se8?
Is Ir3Se8 a metal, semiconductor, or insulator?
Is Ir3Se8 thermodynamically stable?
What is the crystal structure of Ir3Se8?
What is the density of Ir3Se8?
How many polymorphs of Ir3Se8 are known?
What elements does Ir3Se8 contain?
Where does the data for Ir3Se8 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse landscape of platinum-group alloys, Ir3Se8 distinguishes itself from siblings like IrSe2 and As2Ir through its specific stoichiometry and stable phase positioning. While many related compounds in this class are investigated for their specific electronic properties, Ir3Se8 stands out for its structural consistency across multiple reported configurations, offering a more stable alternative for catalytic applications compared to some of the more complex or less thermodynamically favored members of the group.
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.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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