UF6
UF6 has a DFT band gap of 3.19 eV across 7 reported structures in 1 space group; its reference structure is orthorhombic (Pnma (No. 62)). Cross-validated across 2 computational databases.
FU
At a glance
Key Properties
Cross-validated computational properties for UF6, aggregated across 2 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.
3.19 eV
Range across DFT structures · ground state: wide gap
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.
0.000 eV/atom
Best (lowest) across sources
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.
Stable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
2 databases, 1 space group
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of UF6. 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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
materials_project, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
—
Crystallography
Reported Structures
Lowest-energy structures reported for UF6, 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. |
|---|---|---|---|---|---|
| — | — | 3.19 | 0.0000 | -3.554 | — |
| Pnma (No. 62) | orthorhombic | 2.79 | 0.0000 | -6.940 | 5.48 |
| Pnma (No. 62) | orthorhombic | 2.74 | 0.0028 | -6.937 | 5.40 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.06 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.06 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.20 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.25 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.71 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.64 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.43 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.35 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.85 |
Intellectual Property
Patent Landscape
12 patents reference UF6 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4555318 | Removal of fluoride impurities from UF.sub.6 gas | — | — |
| 4788048 | Process for conversion of UF.sub.6 to UO.sub.2 | — | — |
| 7063823 | Depleted UF6 processing plant and method for processing depleted UF6 | — | — |
| 3949050 | Method of absorbing UF.sub.6 from gaseous mixtures in alkamine absorbents | — | — |
| 4808390 | Process for converting UF.sub.6 into UO.sub.2 | — | — |
| 9382129 | Uranium recovery from UF6 cylinders | — | — |
| 11721446 | System for sensing UF6 gas leak in nuclear fuel manufacturing process | — | — |
| 6451274 | Depleted UF6 processing plant and method for processing depleted UF6 | — | — |
| 4364906 | Method for selectively removing fluorine and fluorine-containing contaminants from gaseous UF.sub.6 | — | — |
| 4120936 | Process for conversion of UF.sub.6 to UO.sub.2 | — | — |
Reference
Frequently Asked Questions
Common questions about UF6, answered from cross-validated data.
What is the band gap of UF6?
UF6 has a DFT-computed band gap of 3.19 eV across 7 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is UF6 a metal, semiconductor, or insulator?
DFT predicts a wide band gap of up to 3.19 eV (an insulator or wide-band-gap material).
Is UF6 thermodynamically stable?
Yes — UF6 sits on the convex hull (energy above hull 0 eV/atom), i.e. stable.
What is the crystal structure of UF6?
The reference structure of UF6 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of UF6?
The computed density of the ground-state structure of UF6 is 5.48 g/cm³.
How many polymorphs of UF6 are known?
7 structures of UF6 are reported across 2 databases, spanning 1 distinct space group.
What elements does UF6 contain?
UF6 contains F and U (2 elements).
Where does the data for UF6 come from?
UF6 data is cross-referenced from oqmd, materials_project, cod, mpaloe.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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