RuF3
Ruthenium trifluoride
Ruthenium trifluoride is a thermodynamically stable, semiconducting compound that serves as a key reference point in the study of ruthenium-based materials.
About Ruthenium trifluoride
Ruthenium trifluoride is a thermodynamically stable inorganic compound characterized by its semiconducting electronic nature. As a member of the platinum-group related materials, it benefits from the robust chemical properties inherent to ruthenium-based systems, ensuring structural integrity across diverse experimental conditions.
Its significance lies in its role as a well-documented chemical species, supported by a substantial body of structural data. This reliability makes it a subject of interest for researchers investigating the fundamental behavior of transition metal halides in catalytic and electronic applications.
Key Properties
Cross-validated computational properties for Ruthenium trifluoride, 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 RuF3. 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 RuF3, 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-3c (No. 167) | trigonal | 0.00 | 0.0000 | -1.712 | — |
| R-3c (No. 167) | trigonal | 0.00 | 0.0000 | -5.643 | 5.38 |
| — | — | 0.00 | 0.0000 | -1.830 | — |
| — | — | 0.00 | 0.0029 | -1.827 | — |
| — | — | 0.00 | 0.0458 | -1.784 | — |
| — | — | 0.00 | 0.1015 | -1.728 | — |
| — | — | 0.00 | 0.1077 | -1.722 | — |
| — | — | 0.00 | 0.1533 | -1.676 | — |
| — | — | 0.00 | 0.1655 | -1.664 | — |
| C2/c (No. 15) | monoclinic | 0.29 | 0.2596 | -5.383 | 3.08 |
| — | — | 0.28 | 0.6677 | -1.162 | — |
| — | — | 0.44 | 0.7656 | -1.064 | — |
Applications
Where Ruthenium trifluoride is used.
Frequently Asked Questions
Common questions about Ruthenium trifluoride, answered from cross-validated data.
What is RuF3?
Ruthenium trifluoride is a thermodynamically stable, semiconducting compound that serves as a key reference point in the study of ruthenium-based materials.
What is RuF3 used for?
What is the band gap of RuF3?
Is RuF3 a metal, semiconductor, or insulator?
Is RuF3 thermodynamically stable?
What is the crystal structure of RuF3?
How many polymorphs of RuF3 are known?
What elements does RuF3 contain?
Where does the data for RuF3 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse landscape of platinum-group alloys and compounds, RuF3 stands out for its distinct ionic character compared to metallic siblings like GeRu or LaRh. While many members of this class, such as As2Pt or IrSe2, are explored primarily for their metallic or superconducting properties, RuF3 occupies a unique niche as a stable, semiconducting fluoride, offering a different pathway for chemical reactivity and material design.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- 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)
- 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.
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