Rb3FeF6
Rb3FeF6 is a stable, wide-band-gap insulating fluoride compound characterized by its structural complexity.
About Rb3FeF6
Rb3FeF6 is a complex fluoride compound that exists as a thermodynamically stable phase, sitting securely on the convex hull. Its electronic structure is characterized by a wide band gap, classifying it as an insulator with significant potential for specialized material applications.
Due to its structural diversity, this compound has been documented across multiple databases, reflecting its importance in inorganic chemistry research. Its stability and insulating nature make it a compelling subject for studies involving fluoride-based materials and solid-state chemistry.
Key Properties
Cross-validated computational properties for Rb3FeF6, 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 Rb3FeF6. 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 Rb3FeF6, 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 | 4.09 | 0.0000 | -5.192 | 3.80 |
| — | — | 1.56 | 0.0000 | -2.808 | — |
| — | — | 1.43 | 0.0254 | -2.782 | — |
| I4/mmm (No. 139) | tetragonal | 3.64 | 0.0528 | -5.139 | 3.45 |
| I4/mmm (No. 139) | tetragonal | 0.06 | 0.0696 | -2.605 | — |
| Fm-3m (No. 225) | cubic | — | — | — | 4.04 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.56 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.45 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.56 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.59 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.70 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.73 |
Frequently Asked Questions
Common questions about Rb3FeF6, answered from cross-validated data.
What is Rb3FeF6?
Rb3FeF6 is a stable, wide-band-gap insulating fluoride compound characterized by its structural complexity.
What is the band gap of Rb3FeF6?
Is Rb3FeF6 a metal, semiconductor, or insulator?
Is Rb3FeF6 thermodynamically stable?
What is the crystal structure of Rb3FeF6?
What is the density of Rb3FeF6?
How many polymorphs of Rb3FeF6 are known?
What elements does Rb3FeF6 contain?
Where does the data for Rb3FeF6 come from?
How It Compares
As a distinct fluoride compound, Rb3FeF6 serves as a key reference point for understanding the structural behavior of ternary rubidium-iron-fluorine systems, providing a stable baseline for investigating similar complex fluoride frameworks.
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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