UOF4
UOF4 is a semiconducting uranium oxyfluoride compound that is considered a stable candidate for experimental synthesis.
About UOF4
UOF4 is an inorganic compound composed of uranium, oxygen, and fluorine. It exhibits semiconducting electronic properties and is recognized for its structural versatility, with multiple reported configurations across crystallographic databases. Its position near the thermodynamic hull suggests that it is a viable target for experimental synthesis and characterization in materials science. As a member of the uranium oxyfluoride family, this compound is of significant interest for understanding actinide chemistry and the behavior of complex fluoride-oxide systems. Its stability profile makes it a compelling subject for researchers investigating advanced fuel cycles or specialized chemical precursors.
Key Properties
Cross-validated computational properties for UOF4, 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 UOF4. 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 UOF4, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 2.55 | 0.0000 | -3.358 | — |
| R3m (No. 160) | trigonal | 2.47 | 0.0246 | -7.640 | 5.75 |
| I-42d (No. 122) | tetragonal | 1.95 | 0.0940 | -7.570 | 5.31 |
| — | — | 3.79 | 0.1231 | -3.404 | — |
| — | — | 2.42 | 0.3045 | -3.223 | — |
| R3m (No. 160) | trigonal | — | — | — | 5.87 |
| I-42d (No. 122) | tetragonal | — | — | — | 5.39 |
| I-42d (No. 122) | tetragonal | — | — | — | 5.58 |
| I-42d (No. 122) | tetragonal | — | — | — | 5.31 |
| R3m (No. 160) | trigonal | — | — | — | 5.49 |
| R3m (No. 160) | trigonal | — | — | — | 5.40 |
| R3m (No. 160) | trigonal | — | — | — | 5.71 |
Applications
Where UOF4 is used.
Frequently Asked Questions
Common questions about UOF4, answered from cross-validated data.
What is UOF4?
UOF4 is a semiconducting uranium oxyfluoride compound that is considered a stable candidate for experimental synthesis.
What is UOF4 used for?
What is the band gap of UOF4?
Is UOF4 a metal, semiconductor, or insulator?
Is UOF4 thermodynamically stable?
What is the crystal structure of UOF4?
How many polymorphs of UOF4 are known?
What elements does UOF4 contain?
Where does the data for UOF4 come from?
How It Compares
As a unique uranium-based oxyfluoride, UOF4 occupies a distinct niche in the study of actinide compounds. While it lacks direct structural siblings in this specific dataset, it serves as a critical reference point for evaluating the stability and electronic behavior of uranium-based halides and oxides, helping to map the broader chemical landscape of the actinide series.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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