KY3F10
KY3F10 is a stable, wide-band-gap insulating fluoride compound utilized in advanced materials research.
About KY3F10
KY3F10 is a complex fluoride compound characterized by its insulating electronic nature and high thermodynamic stability. As a member of the potassium-yttrium-fluoride family, it maintains a robust structural framework that positions it as a reliable candidate for specialized material applications. Its presence on the convex hull underscores its chemical durability under standard conditions. The material is notable for its structural diversity, with multiple reported configurations across various databases, highlighting its flexibility in crystalline arrangement. This adaptability makes it an intriguing subject for researchers focusing on fluoride-based host materials for optical and electronic components.
Key Properties
Cross-validated computational properties for KY3F10, 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 KY3F10. 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 KY3F10, 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. |
|---|---|---|---|---|---|
| — | — | 7.12 | 0.0000 | -4.235 | — |
| Fm-3m (No. 225) | cubic | 6.98 | 0.0000 | -4.197 | — |
| Fm-3m (No. 225) | cubic | 6.94 | 0.0000 | -7.096 | 4.30 |
| R3m (No. 160) | trigonal | 6.00 | 0.1669 | -6.929 | 3.56 |
| R3m (No. 160) | trigonal | 6.16 | 0.2044 | -3.993 | — |
| Pm-3m (No. 221) | cubic | — | — | — | 4.43 |
| Fm-3m (No. 225) | cubic | — | — | — | 4.28 |
| Fm-3m (No. 225) | cubic | — | — | — | 4.27 |
| R3m (No. 160) | trigonal | — | — | — | 3.74 |
| Fm-3m (No. 225) | cubic | — | — | — | 4.10 |
| R3m (No. 160) | trigonal | — | — | — | 3.69 |
| Fm-3m (No. 225) | cubic | — | — | — | 4.27 |
Applications
Where KY3F10 is used.
Frequently Asked Questions
Common questions about KY3F10, answered from cross-validated data.
What is KY3F10?
KY3F10 is a stable, wide-band-gap insulating fluoride compound utilized in advanced materials research.
What is KY3F10 used for?
What is the band gap of KY3F10?
Is KY3F10 a metal, semiconductor, or insulator?
Is KY3F10 thermodynamically stable?
What is the crystal structure of KY3F10?
How many polymorphs of KY3F10 are known?
What elements does KY3F10 contain?
Where does the data for KY3F10 come from?
How It Compares
As a distinct fluoride compound, KY3F10 serves as a foundational example of stable ternary fluorides. While it represents a specific stoichiometry within the potassium-yttrium-fluorine system, it acts as a benchmark for understanding how insulating fluoride lattices can be engineered for stability and performance in demanding environments.
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)
- 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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