Na2UF6
Na2UF6 is a stable, semiconducting fluoride compound containing sodium and uranium that is frequently studied for its structural properties.
About Na2UF6
Na2UF6 is a complex fluoride compound featuring sodium and uranium. As a thermodynamically stable material situated on the convex hull, it exhibits robust structural integrity, which is a critical characteristic for materials intended for long-term chemical or thermal exposure. Its semiconducting electronic nature suggests potential utility in specialized electronic or optical applications where specific charge transport properties are required. The material is well-documented in structural databases, reflecting significant interest from the scientific community in its crystalline arrangements. This compound serves as a vital subject for understanding the behavior of actinide-bearing fluorides in solid-state chemistry. Its stability makes it a reliable candidate for further investigation into its physical and chemical performance under varying environmental conditions.
Key Properties
Cross-validated computational properties for Na2UF6, 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 Na2UF6. 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 Na2UF6, 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. |
|---|---|---|---|---|---|
| — | — | 0.38 | 0.0000 | -3.555 | — |
| Immm (No. 71) | orthorhombic | 0.26 | 0.0000 | -3.472 | — |
| P3 (No. 143) | trigonal | 0.00 | 0.0000 | -6.412 | 5.83 |
| P321 (No. 150) | trigonal | 0.20 | 0.0035 | -3.469 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0107 | -6.401 | 5.38 |
| — | — | 0.56 | 0.0153 | -3.540 | — |
| C2/c (No. 15) | monoclinic | 0.25 | 0.0180 | -6.394 | 5.39 |
| — | — | 0.38 | 0.0320 | -3.523 | — |
| P321 (No. 150) | trigonal | 0.24 | 0.0777 | -6.334 | 5.89 |
| P321 (No. 150) | trigonal | — | — | — | 5.79 |
| Immm (No. 71) | orthorhombic | — | — | — | 5.23 |
| Immm (No. 71) | orthorhombic | — | — | — | 5.28 |
Applications
Where Na2UF6 is used.
Frequently Asked Questions
Common questions about Na2UF6, answered from cross-validated data.
What is Na2UF6?
Na2UF6 is a stable, semiconducting fluoride compound containing sodium and uranium that is frequently studied for its structural properties.
What is Na2UF6 used for?
What is the band gap of Na2UF6?
Is Na2UF6 a metal, semiconductor, or insulator?
Is Na2UF6 thermodynamically stable?
What is the crystal structure of Na2UF6?
What is the density of Na2UF6?
How many polymorphs of Na2UF6 are known?
What elements does Na2UF6 contain?
Where does the data for Na2UF6 come from?
How It Compares
As a unique fluoride compound, Na2UF6 occupies a distinct position in the landscape of actinide-based materials. While many similar fluoride systems are studied for their ionic properties, this compound stands out due to its confirmed thermodynamic stability and well-characterized structural diversity, providing a benchmark for stability within its specific chemical family.
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)
- 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)
- 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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