K3YF6
K3YF6 is a stable, insulating fluoride compound characterized by its structural diversity and potential for specialized material applications.
About K3YF6
K3YF6 is a complex fluoride compound that exhibits a wide-band-gap insulating electronic character. As a thermodynamically stable material located on the convex hull, it represents a robust phase within its chemical system, making it a subject of interest for fundamental materials research.
Its structural versatility is highlighted by its appearance in multiple reported configurations across various databases. This structural diversity suggests that K3YF6 may offer unique pathways for tailoring physical properties in specialized inorganic applications.
Key Properties
Cross-validated computational properties for K3YF6, 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 K3YF6. 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 K3YF6, 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. |
|---|---|---|---|---|---|
| — | — | 7.14 | 0.0000 | -3.557 | — |
| P21/c (No. 14) | monoclinic | 6.86 | 0.0000 | -3.525 | — |
| P21/c (No. 14) | monoclinic | 6.46 | 0.0000 | -5.720 | 2.89 |
| — | — | 6.59 | 0.0401 | -3.517 | — |
| Fm-3m (No. 225) | cubic | 5.93 | 0.0676 | -3.458 | — |
| Fm-3m (No. 225) | cubic | 5.86 | 0.0707 | -5.650 | 2.53 |
| — | — | 6.29 | 0.0940 | -3.463 | — |
| — | — | 5.09 | 0.1087 | -3.449 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 2.72 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.84 |
| Fm-3m (No. 225) | cubic | — | — | — | 2.63 |
| Fm-3m (No. 225) | cubic | — | — | — | 2.53 |
Applications
Where K3YF6 is used.
Frequently Asked Questions
Common questions about K3YF6, answered from cross-validated data.
What is K3YF6?
K3YF6 is a stable, insulating fluoride compound characterized by its structural diversity and potential for specialized material applications.
What is K3YF6 used for?
What is the band gap of K3YF6?
Is K3YF6 a metal, semiconductor, or insulator?
Is K3YF6 thermodynamically stable?
What is the crystal structure of K3YF6?
How many polymorphs of K3YF6 are known?
What elements does K3YF6 contain?
Where does the data for K3YF6 come from?
How It Compares
As a member of the fluoride family, K3YF6 stands out for its thermodynamic stability and established presence in structural databases, positioning it as a reliable candidate for further investigation into insulating materials.
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.
Analyze K3YF6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →