IrSe2
IrSe2 is a stable, semimetallic platinum-group alloy used primarily in advanced catalytic research.
About IrSe2
IrSe2 is a thermodynamically stable compound within the platinum-group alloy catalyst class. Characterized by its near-zero-gap electronic structure, it functions as a semimetal, which is a critical feature for facilitating efficient charge transfer in electrochemical processes.
This material is highly regarded for its structural complexity, supported by extensive data across multiple material databases. Its stability on the convex hull makes it a robust candidate for applications requiring durable catalytic surfaces that can withstand demanding chemical environments.
Key Properties
Cross-validated computational properties for IrSe2, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of IrSe2. 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 IrSe2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.05 | 0.0000 | -27.418 | 9.75 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 7.72 |
| P-1 (No. 2) | Triclinic | — | — | — | 10.20 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.67 |
| Pc (No. 7) | Monoclinic | — | — | — | 12.86 |
| P21/m (No. 11) | Monoclinic | — | — | — | 11.95 |
| P21/m (No. 11) | Monoclinic | — | — | — | 6.64 |
| P21/m (No. 11) | Monoclinic | — | — | — | 8.56 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 10.20 |
| Pc (No. 7) | Monoclinic | — | — | — | 5.98 |
| Pc (No. 7) | Monoclinic | — | — | — | 9.49 |
| Pmc21 (No. 26) | Orthorhombic | — | — | — | 7.22 |
Applications
Where IrSe2 is used.
Frequently Asked Questions
Common questions about IrSe2, answered from cross-validated data.
What is IrSe2?
IrSe2 is a stable, semimetallic platinum-group alloy used primarily in advanced catalytic research.
What is IrSe2 used for?
What is the band gap of IrSe2?
Is IrSe2 a metal, semiconductor, or insulator?
Is IrSe2 thermodynamically stable?
What is the crystal structure of IrSe2?
What is the density of IrSe2?
How many polymorphs of IrSe2 are known?
What elements does IrSe2 contain?
Where does the data for IrSe2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, IrSe2 occupies a distinct niche compared to siblings like As2Ir or PdSe. While many members of this class are optimized for specific coordination geometries, IrSe2 stands out for its high structural versatility and its semimetallic electronic character, which differentiates it from the more traditional metallic or insulating behaviors observed in other platinum-group 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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