IrW
IrW is a thermodynamically stable metallic alloy of iridium and tungsten used primarily in catalyst research.
About IrW
IrW is a metallic alloy composed of iridium and tungsten, belonging to the class of platinum-group alloy catalysts. As a thermodynamically stable phase residing on the convex hull, it exhibits structural robustness that makes it a significant subject for materials science investigations. Its electronic character is defined by its metallic nature, lacking a band gap, which is characteristic of its conductive behavior in catalytic environments. With extensive structural data available across multiple databases, this compound serves as a key reference point for understanding binary alloy behavior in the platinum-group family. It is primarily utilized in research contexts where high-performance catalytic properties are required for chemical transformations.
Key Properties
Cross-validated computational properties for IrW, aggregated across 6 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 IrW. 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 IrW, 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. |
|---|---|---|---|---|---|
| Pmma (No. 51) | orthorhombic | 0.00 | 0.0000 | -52.159 | 20.88 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.1300 | -52.029 | 20.42 |
| Pmma (No. 51) | Orthorhombic | — | — | — | 23.22 |
| Pmma (No. 51) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 19.69 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 18.67 |
| Cm (No. 8) | Monoclinic | — | — | — | 17.60 |
| P21/c (No. 14) | Monoclinic | — | — | — | 18.09 |
| P2/m (No. 10) | Monoclinic | — | — | — | 19.76 |
| Cm (No. 8) | Monoclinic | — | — | — | 13.52 |
| Cm (No. 8) | Monoclinic | — | — | — | 17.89 |
| P21/m (No. 11) | Monoclinic | — | — | — | 17.04 |
Applications
Where IrW is used.
Frequently Asked Questions
Common questions about IrW, answered from cross-validated data.
What is IrW?
IrW is a thermodynamically stable metallic alloy of iridium and tungsten used primarily in catalyst research.
What is IrW used for?
What is the band gap of IrW?
Is IrW a metal, semiconductor, or insulator?
Is IrW thermodynamically stable?
What is the crystal structure of IrW?
What is the density of IrW?
How many polymorphs of IrW are known?
What elements does IrW contain?
Where does the data for IrW come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse group of platinum-group alloy catalysts, IrW stands out for its thermodynamic stability compared to more complex or metastable compounds like As2Ir or Ga2Ru. While many members of this class are studied for specific electronic configurations, IrW is distinguished by its high degree of structural documentation, providing a more reliable baseline for catalytic modeling than less-characterized siblings such as 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.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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