K2UF6
K2UF6 is a stable, semiconducting inorganic compound composed of potassium, uranium, and fluorine.
About K2UF6
K2UF6 is a crystalline fluoride compound containing potassium and uranium. As a thermodynamically stable material located on the convex hull, it represents a robust phase within its chemical system, offering researchers a reliable baseline for studying actinide-based inorganic structures.
Exhibiting semiconducting electronic character, this compound is of significant interest for fundamental materials research. Its prevalence in structural databases underscores its importance as a well-characterized model system for understanding the coordination chemistry and electronic behavior of uranium-bearing fluorides.
Key Properties
Cross-validated computational properties for K2UF6, 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 K2UF6. 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 K2UF6, 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. |
|---|---|---|---|---|---|
| — | — | 0.57 | 0.0000 | -3.554 | — |
| P-62m (No. 189) | hexagonal | 0.25 | 0.0000 | -3.534 | — |
| P-62m (No. 189) | hexagonal | 0.25 | 0.0000 | -3.534 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0000 | -6.414 | 4.67 |
| P-62m (No. 189) | hexagonal | 0.24 | 0.0001 | -3.534 | — |
| — | — | 0.57 | 0.0029 | -3.551 | — |
| C2/c (No. 15) | monoclinic | 0.34 | 0.0116 | -6.403 | 4.67 |
| P-62m (No. 189) | hexagonal | 0.28 | 0.0341 | -6.380 | 4.96 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.60 |
| P-62m (No. 189) | hexagonal | — | — | — | 5.17 |
| Immm (No. 71) | orthorhombic | — | — | — | 4.45 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.44 |
Applications
Where K2UF6 is used.
Frequently Asked Questions
Common questions about K2UF6, answered from cross-validated data.
What is K2UF6?
K2UF6 is a stable, semiconducting inorganic compound composed of potassium, uranium, and fluorine.
What is K2UF6 used for?
What is the band gap of K2UF6?
Is K2UF6 a metal, semiconductor, or insulator?
Is K2UF6 thermodynamically stable?
What is the crystal structure of K2UF6?
How many polymorphs of K2UF6 are known?
What elements does K2UF6 contain?
Where does the data for K2UF6 come from?
How It Compares
As a thermodynamically stable phase, K2UF6 serves as a foundational reference point for the study of complex potassium-uranium-fluoride systems. It occupies a distinct position in the landscape of actinide materials, providing a stable structural framework that aids in the comparative analysis of other related uranium-based halide compounds.
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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