K3CrF6
K3CrF6 is a thermodynamically stable, insulating fluoride compound composed of potassium, chromium, and fluorine.
About K3CrF6
K3CrF6 is a complex fluoride compound characterized by its insulating electronic nature and high thermodynamic stability. As a member of the transition metal fluoride family, it maintains a robust structural framework that sits securely on the convex hull, indicating significant chemical resilience under standard conditions.
This material is of interest to researchers studying inorganic fluorides due to its well-defined structural profile and clear electronic character. Its stability makes it a reliable candidate for fundamental studies into the coordination chemistry of chromium within halide-based lattices.
Key Properties
Cross-validated computational properties for K3CrF6, 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 K3CrF6. 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 K3CrF6, 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 | 4.39 | 0.0000 | -5.533 | 2.84 |
| — | — | 2.48 | 0.0000 | -3.042 | — |
| Fm-3m (No. 225) | cubic | 2.31 | 0.0000 | -2.974 | — |
| — | — | 2.36 | 0.0040 | -3.038 | — |
| — | — | 2.51 | 0.0213 | -3.020 | — |
| — | — | 2.49 | 0.0222 | -3.020 | — |
| C2/m (No. 12) | monoclinic | 4.34 | 0.0452 | -5.488 | 1.71 |
| — | — | 2.53 | 0.0465 | -2.995 | — |
| Fm-3m (No. 225) | cubic | — | — | — | 3.02 |
| C2/m (No. 12) | monoclinic | — | — | — | 1.71 |
| Fm-3m (No. 225) | cubic | — | — | — | 2.77 |
| C2/m (No. 12) | monoclinic | — | — | — | 1.77 |
Applications
Where K3CrF6 is used.
Frequently Asked Questions
Common questions about K3CrF6, answered from cross-validated data.
What is K3CrF6?
K3CrF6 is a thermodynamically stable, insulating fluoride compound composed of potassium, chromium, and fluorine.
What is K3CrF6 used for?
What is the band gap of K3CrF6?
Is K3CrF6 a metal, semiconductor, or insulator?
Is K3CrF6 thermodynamically stable?
What is the crystal structure of K3CrF6?
What is the density of K3CrF6?
How many polymorphs of K3CrF6 are known?
What elements does K3CrF6 contain?
Where does the data for K3CrF6 come from?
How It Compares
As a stable, wide-gap insulator, K3CrF6 serves as a representative example of how chromium-based fluoride compounds can achieve thermodynamic equilibrium. While it occupies a distinct niche in inorganic chemistry, it provides a baseline for understanding the structural behavior of ternary alkali metal transition metal fluorides.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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