KAsF6
Potassium hexafluoroarsenate · KAsF6
Potassium hexafluoroarsenate is a stable, insulating inorganic salt frequently utilized in specialized chemical research and synthesis applications.
About Potassium hexafluoroarsenate
Potassium hexafluoroarsenate is a distinct inorganic salt characterized by its wide-gap insulating electronic profile. It is recognized for its thermodynamic stability, sitting securely on the convex hull, which makes it a reliable subject for structural and chemical investigations.
Due to its chemical properties, this compound serves as a specialized reagent in various laboratory settings. Its structural versatility is evidenced by the multiple reported configurations documented across major materials databases, highlighting its significance in fundamental materials science.
Key Properties
Cross-validated computational properties for Potassium hexafluoroarsenate, 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 KAsF6. 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 KAsF6, 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. |
|---|---|---|---|---|---|
| — | — | 5.12 | 0.0000 | -2.676 | — |
| R-3 (No. 148) | trigonal | 5.09 | 0.0000 | -2.493 | — |
| R-3 (No. 148) | trigonal | 4.88 | 0.0000 | -4.901 | 3.44 |
| R-3m (No. 166) | trigonal | 4.84 | 0.0010 | -4.900 | 3.42 |
| — | — | 5.04 | 0.0038 | -2.673 | — |
| R-3m (No. 166) | trigonal | 4.85 | 0.0064 | -2.487 | — |
| — | — | 5.62 | 0.0107 | -2.666 | — |
| R-3m (No. 166) | trigonal | — | — | — | 3.30 |
| R-3m (No. 166) | trigonal | — | — | — | 3.16 |
| R-3m (No. 166) | trigonal | — | — | — | 3.06 |
| R-3 (No. 148) | trigonal | — | — | — | 3.35 |
| R-3m (No. 166) | trigonal | — | — | — | 3.35 |
Applications
Where Potassium hexafluoroarsenate is used.
Frequently Asked Questions
Common questions about Potassium hexafluoroarsenate, answered from cross-validated data.
What is KAsF6?
Potassium hexafluoroarsenate is a stable, insulating inorganic salt frequently utilized in specialized chemical research and synthesis applications.
What is KAsF6 used for?
What is the band gap of KAsF6?
Is KAsF6 a metal, semiconductor, or insulator?
Is KAsF6 thermodynamically stable?
What is the crystal structure of KAsF6?
How many polymorphs of KAsF6 are known?
What elements does KAsF6 contain?
Where does the data for KAsF6 come from?
How It Compares
As a standalone representative of its chemical class, this compound serves as a foundational reference point for hexafluoroarsenate salts, providing a stable, insulating benchmark for evaluating the properties of similar fluorinated inorganic 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.
- 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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