Na2UI6
Na2UI6 is a stable, semiconducting ternary iodide compound containing sodium and uranium.
About Na2UI6
Na2UI6 is a thermodynamically stable inorganic compound composed of sodium, uranium, and iodine. As a member of the iodide family, it exhibits semiconducting electronic characteristics, making it a subject of interest for fundamental solid-state chemistry studies.
With multiple reported structural variations across major databases, this compound demonstrates significant structural diversity. Its stability on the convex hull suggests it is a well-defined phase, providing a reliable platform for investigating the interplay between heavy actinide elements and halide frameworks.
Key Properties
Cross-validated computational properties for Na2UI6, 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 Na2UI6. 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 Na2UI6, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 0.38 | 0.0000 | -3.871 | 4.51 |
| R-3 (No. 148) | trigonal | 0.00 | 0.0000 | -1.102 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0000 | -1.102 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0000 | -1.102 | — |
| — | — | 1.60 | 0.0032 | -1.165 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.0238 | -3.847 | 4.25 |
| R3 (No. 146) | trigonal | 0.23 | 0.0259 | -3.845 | 4.37 |
| Fmmm (No. 69) | orthorhombic | 0.11 | 0.0366 | -3.834 | 3.43 |
| P1 (No. 1) | triclinic | 0.00 | 0.0788 | -3.792 | 4.04 |
| Pn-3m (No. 224) | cubic | 0.00 | 0.0904 | -3.781 | 3.58 |
| R-3 (No. 148) | trigonal | — | — | — | 4.52 |
| R-3 (No. 148) | trigonal | — | — | — | 4.51 |
Applications
Where Na2UI6 is used.
Frequently Asked Questions
Common questions about Na2UI6, answered from cross-validated data.
What is Na2UI6?
Na2UI6 is a stable, semiconducting ternary iodide compound containing sodium and uranium.
What is Na2UI6 used for?
What is the band gap of Na2UI6?
Is Na2UI6 a metal, semiconductor, or insulator?
Is Na2UI6 thermodynamically stable?
What is the crystal structure of Na2UI6?
What is the density of Na2UI6?
How many polymorphs of Na2UI6 are known?
What elements does Na2UI6 contain?
Where does the data for Na2UI6 come from?
How It Compares
As a distinct iodide-based compound, Na2UI6 occupies a specialized niche within actinide halide chemistry. While it shares the general characteristics of metal-iodide systems, its specific stoichiometry and electronic profile distinguish it from more common binary or simple ternary halides, marking it as a unique candidate for further exploration in materials science.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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