Rb2NiF6
Rb2NiF6 is a thermodynamically stable semiconducting fluoride compound used in fundamental materials science research.
About Rb2NiF6
Rb2NiF6 is a complex fluoride characterized by its semiconducting electronic nature and high thermodynamic stability. As a compound residing on the convex hull, it represents a robust phase that maintains structural integrity under standard conditions. Its unique atomic arrangement makes it an intriguing subject for solid-state chemistry investigations. The material is primarily utilized in fundamental research settings where its specific electronic properties can be leveraged to understand fluoride-based frameworks. Its stability profile suggests potential utility in specialized chemical synthesis or as a precursor in the development of advanced inorganic materials.
Key Properties
Cross-validated computational properties for Rb2NiF6, 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 Rb2NiF6. 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 Rb2NiF6, 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 | 2.36 | 0.0000 | -4.526 | 3.91 |
| — | — | 1.73 | 0.0000 | -2.419 | — |
| Fm-3m (No. 225) | cubic | 1.61 | 0.0000 | -2.362 | — |
| Fm-3m (No. 225) | cubic | 1.61 | 0.0000 | -2.362 | — |
| Fm-3m (No. 225) | cubic | 1.61 | 0.0000 | -2.362 | — |
| — | — | 1.52 | 0.0071 | -2.412 | — |
| — | — | 1.54 | 0.0317 | -2.388 | — |
| — | — | 1.61 | 0.0442 | -2.375 | — |
| Fm-3m (No. 225) | cubic | — | — | — | 3.69 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.59 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.77 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.75 |
Applications
Where Rb2NiF6 is used.
Frequently Asked Questions
Common questions about Rb2NiF6, answered from cross-validated data.
What is Rb2NiF6?
Rb2NiF6 is a thermodynamically stable semiconducting fluoride compound used in fundamental materials science research.
What is Rb2NiF6 used for?
What is the band gap of Rb2NiF6?
Is Rb2NiF6 a metal, semiconductor, or insulator?
Is Rb2NiF6 thermodynamically stable?
What is the crystal structure of Rb2NiF6?
What is the density of Rb2NiF6?
How many polymorphs of Rb2NiF6 are known?
What elements does Rb2NiF6 contain?
Where does the data for Rb2NiF6 come from?
How It Compares
As a distinct fluoride phase, Rb2NiF6 occupies a unique position within the broader landscape of nickel-based complex salts. While many similar fluoride compounds exhibit varying degrees of stability, this material stands out for its presence on the convex hull, indicating a highly favorable energetic state compared to its constituent elements and potential decomposition products.
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)
- 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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