K3AsF6
K3AsF6 is a wide-band-gap insulating compound composed of potassium, arsenic, and fluorine that is considered potentially synthesizable.
About K3AsF6
K3AsF6 is an insulating inorganic compound characterized by a wide electronic band gap. Its structural configuration suggests it is a stable material that exists near the thermodynamic hull, making it a viable candidate for experimental synthesis and characterization.
As a material of interest in solid-state chemistry, it represents a specific arrangement of potassium, arsenic, and fluorine. Its electronic properties position it as a potential dielectric or insulating component in specialized chemical applications.
Key Properties
Cross-validated computational properties for K3AsF6, 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 K3AsF6. 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 K3AsF6, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 4.42 | 0.0198 | -2.647 | — |
| Fm-3m (No. 225) | cubic | 4.34 | 0.0239 | -4.705 | 2.64 |
| — | — | 4.54 | 0.0500 | -2.696 | — |
| R-3m (No. 166) | trigonal | 4.68 | 0.0530 | -4.676 | 1.88 |
| P-1 (No. 2) | triclinic | 4.25 | 0.0548 | -4.675 | 1.75 |
| R-3m (No. 166) | trigonal | — | — | — | 1.85 |
| R-3m (No. 166) | trigonal | — | — | — | 1.84 |
| R-3m (No. 166) | trigonal | — | — | — | 1.79 |
| Fm-3m (No. 225) | cubic | — | — | — | 2.64 |
| Fm-3m (No. 225) | cubic | — | — | — | 2.74 |
| Fm-3m (No. 225) | cubic | — | — | — | 2.75 |
Applications
Where K3AsF6 is used.
Frequently Asked Questions
Common questions about K3AsF6, answered from cross-validated data.
What is K3AsF6?
K3AsF6 is a wide-band-gap insulating compound composed of potassium, arsenic, and fluorine that is considered potentially synthesizable.
What is K3AsF6 used for?
What is the band gap of K3AsF6?
Is K3AsF6 a metal, semiconductor, or insulator?
Is K3AsF6 thermodynamically stable?
What is the crystal structure of K3AsF6?
How many polymorphs of K3AsF6 are known?
What elements does K3AsF6 contain?
Where does the data for K3AsF6 come from?
How It Compares
As a unique inorganic compound, K3AsF6 occupies a distinct niche within its chemical family. While it lacks direct structural siblings in this context, its thermodynamic proximity to the hull suggests it is a robust member of its class that warrants further investigation compared to less stable, more transient material phases.
Data sources & attribution
- 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)
- 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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