Na2UF6
This compound is a complex fluoride salt containing sodium and uranium. It is primarily studied within the context of nuclear chemistry and the processing of actinide materials.
FNaU
Overview
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.
0.24 eV
Range across DFT structures
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
18
3 databases, 4 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| P3 (No. 143) | trigonal | 0.00 | 0.0000 | -15.387 | 5.83 |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0107 | -15.376 | 5.38 |
| C2/c (No. 15) | monoclinic | 0.20 | 0.0180 | -15.369 | 5.39 |
| P321 (No. 150) | trigonal | 0.24 | 0.0777 | -15.309 | 5.89 |
| C2/c (No. 15) | Monoclinic | — | — | — | 5.29 |
| C2/c (No. 15) | Monoclinic | — | — | — | 5.08 |
| Immm (No. 71) | Orthorhombic | — | — | — | 5.28 |
| P3 (No. 143) | Trigonal | — | — | — | 5.54 |
| P3 (No. 143) | Trigonal | — | — | — | 5.73 |
| P321 (No. 150) | Trigonal | — | — | — | 5.72 |
| Immm (No. 71) | Orthorhombic | — | — | — | 5.23 |
| P321 (No. 150) | Trigonal | — | — | — | 5.53 |
Uses
Applications
Where Na2UF6 is used.
Nuclear fuel cycle researchActinide chemistry studies
Reference
Frequently Asked Questions
Common questions about Na2UF6, answered from cross-validated data.
What is Na2UF6?
This compound is a complex fluoride salt containing sodium and uranium. It is primarily studied within the context of nuclear chemistry and the processing of actinide materials.
More questions
What is Na2UF6 used for?
Na2UF6 is used in nuclear fuel cycle research and actinide chemistry studies.
What is the band gap of Na2UF6?
Na2UF6 has a DFT-computed band gap of 0.24 eV across 18 reported structures.
Is Na2UF6 a metal, semiconductor, or insulator?
With a band gap up to 0.24 eV it is a semiconductor.
Is Na2UF6 thermodynamically stable?
Yes — Na2UF6 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Na2UF6?
The lowest-energy reported polymorph of Na2UF6 is trigonal symmetry, space group P3 (No. 143).
What is the density of Na2UF6?
The computed density of the ground-state structure of Na2UF6 is 5.83 g/cm³.
How many polymorphs of Na2UF6 are known?
18 structures of Na2UF6 are reported across 3 databases, spanning 4 distinct space groups.
What elements does Na2UF6 contain?
Na2UF6 contains F, Na, and U (3 elements).
Where does the data for Na2UF6 come from?
Na2UF6 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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