IrF3
IrF3 is a thermodynamically stable, semiconducting iridium fluoride compound that serves as a key subject for structural and electronic studies.
About IrF3
IrF3 is a semiconducting fluoride compound featuring iridium, a noble metal known for its chemical robustness. As a thermodynamically stable phase located on the convex hull, it represents a well-defined structural arrangement that highlights the complex bonding interactions between iridium and fluorine.
This compound is of significant interest in materials science due to its structural diversity, with numerous reported configurations across major databases. Its electronic character and stability make it a noteworthy subject for researchers investigating the fundamental behavior of iridium-based systems in diverse chemical environments.
Key Properties
Cross-validated computational properties for IrF3, aggregated across 3 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 IrF3. 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 IrF3, 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. |
|---|---|---|---|---|---|
| — | — | 1.30 | 0.0000 | -1.553 | — |
| R-3c (No. 167) | trigonal | 1.23 | 0.0000 | -1.401 | — |
| R-3c (No. 167) | trigonal | 1.14 | 0.0000 | -5.253 | 8.50 |
| — | — | 1.46 | 0.0218 | -1.531 | — |
| — | — | 1.48 | 0.0485 | -1.505 | — |
| — | — | 1.54 | 0.0533 | -1.500 | — |
| — | — | 1.59 | 0.0902 | -1.463 | — |
| — | — | 1.83 | 0.1631 | -1.390 | — |
| — | — | 0.58 | 0.1924 | -1.361 | — |
| — | — | 0.60 | 0.2830 | -1.270 | — |
| — | — | 1.14 | 0.6129 | -0.940 | — |
| — | — | 0.00 | 1.0402 | -0.513 | — |
Applications
Where IrF3 is used.
Frequently Asked Questions
Common questions about IrF3, answered from cross-validated data.
What is IrF3?
IrF3 is a thermodynamically stable, semiconducting iridium fluoride compound that serves as a key subject for structural and electronic studies.
What is IrF3 used for?
What is the band gap of IrF3?
Is IrF3 a metal, semiconductor, or insulator?
Is IrF3 thermodynamically stable?
What is the crystal structure of IrF3?
How many polymorphs of IrF3 are known?
What elements does IrF3 contain?
Where does the data for IrF3 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike many intermetallic platinum-group alloy catalysts such as LaRh or BaPd, which are typically characterized by metallic bonding, IrF3 exhibits a distinct semiconducting nature. While it shares the iridium-based lineage with compounds like As2Ir, its fluoride chemistry sets it apart from the arsenide and selenide variants in this class, positioning it as a unique inorganic framework within the broader family of iridium-containing materials.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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