UF5
uranium pentafluoride · uranium(V) fluoride
Uranium pentafluoride is a stable, semiconducting compound of uranium and fluorine used in nuclear fuel research and chemical processing.
About uranium pentafluoride
Uranium pentafluoride is a binary fluoride of uranium that exhibits semiconducting electronic properties. As a thermodynamically stable phase located on the convex hull, it represents a significant chemical state for uranium in fluorine-rich environments. Its structural diversity is highlighted by numerous reported configurations across major materials databases, reflecting its complex behavior under varying conditions. This compound serves as a critical subject for understanding the chemistry of actinide fluorides, which are essential for advanced nuclear fuel processing and isotope separation technologies. Its stability and electronic nature make it a focal point for researchers investigating the fundamental interactions within the uranium-fluorine system.
Key Properties
Cross-validated computational properties for uranium pentafluoride, 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 UF5. 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 UF5, 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. |
|---|---|---|---|---|---|
| I4/m (No. 87) | tetragonal | 0.84 | 0.0000 | -3.621 | — |
| — | — | 0.75 | 0.0000 | -3.764 | — |
| I4/m (No. 87) | tetragonal | 0.75 | 0.0000 | -7.354 | 6.00 |
| — | — | 0.00 | 0.0217 | -3.742 | — |
| — | — | 0.00 | 0.0218 | -3.742 | — |
| I-42d (No. 122) | tetragonal | 0.43 | 0.0395 | -3.581 | — |
| I-42d (No. 122) | tetragonal | 0.40 | 0.0451 | -7.309 | 5.39 |
| — | — | 0.00 | 0.0610 | -3.703 | — |
| I-42d (No. 122) | tetragonal | 0.00 | 0.0721 | -7.282 | 6.16 |
| I4/m (No. 87) | tetragonal | — | — | — | 5.24 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 9.29 |
| P2/m (No. 10) | monoclinic | — | — | — | 8.46 |
Applications
Where uranium pentafluoride is used.
Frequently Asked Questions
Common questions about uranium pentafluoride, answered from cross-validated data.
What is UF5?
Uranium pentafluoride is a stable, semiconducting compound of uranium and fluorine used in nuclear fuel research and chemical processing.
What is UF5 used for?
What is the band gap of UF5?
Is UF5 a metal, semiconductor, or insulator?
Is UF5 thermodynamically stable?
What is the crystal structure of UF5?
How many polymorphs of UF5 are known?
What elements does UF5 contain?
Where does the data for UF5 come from?
How It Compares
As a distinct binary fluoride, uranium pentafluoride occupies a unique position in actinide chemistry, serving as a vital intermediate in the transition between lower and higher oxidation states of uranium. Unlike more common uranium fluorides, this compound provides a specific electronic profile that is essential for specialized chemical synthesis and nuclear material characterization.
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)
- 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)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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