IrF6
Iridium hexafluoride · Iridium(VI) fluoride
Iridium hexafluoride is a stable semiconducting compound of iridium and fluorine used in specialized chemical applications.
About Iridium hexafluoride
Iridium hexafluoride is a notable member of the platinum-group compounds, characterized by its semiconducting electronic nature. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration within its chemical family.
This compound is primarily utilized in advanced chemical research, particularly where high-fluorine-content environments are required. Its structural integrity and electronic properties make it a valuable subject for studies concerning the behavior of heavy transition metals in highly oxidized states.
Key Properties
Cross-validated computational properties for Iridium hexafluoride, 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 IrF6. 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 IrF6, 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 | 0.77 | 0.0000 | -4.728 | 5.22 |
| Pnma (No. 62) | orthorhombic | 0.66 | 0.0000 | -1.471 | — |
| — | — | 0.59 | 0.0000 | -1.700 | — |
| P1 (No. 1) | triclinic | — | — | — | 8.41 |
| Cm (No. 8) | monoclinic | — | — | — | 7.40 |
| P1 (No. 1) | triclinic | — | — | — | 6.62 |
| Pm (No. 6) | monoclinic | — | — | — | 8.29 |
| P1 (No. 1) | triclinic | — | — | — | 5.85 |
| Pm (No. 6) | monoclinic | — | — | — | 6.43 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.84 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.11 |
| Cm (No. 8) | monoclinic | — | — | — | 9.08 |
Applications
Where Iridium hexafluoride is used.
Frequently Asked Questions
Common questions about Iridium hexafluoride, answered from cross-validated data.
What is IrF6?
Iridium hexafluoride is a stable semiconducting compound of iridium and fluorine used in specialized chemical applications.
What is IrF6 used for?
What is the band gap of IrF6?
Is IrF6 a metal, semiconductor, or insulator?
Is IrF6 thermodynamically stable?
What is the crystal structure of IrF6?
What is the density of IrF6?
How many polymorphs of IrF6 are known?
What elements does IrF6 contain?
Where does the data for IrF6 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike many metallic platinum-group alloys such as LaRh or BaPd, IrF6 is defined by its fluoride-based chemistry and semiconducting nature, setting it apart from the more traditional intermetallic phases like As2Ir or GeRu found in the same class.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze IrF6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →