Rb3NiF7
Rb3NiF7 is a semiconducting rubidium nickel fluoride compound that is theoretically stable enough to be a target for laboratory synthesis.
About Rb3NiF7
Rb3NiF7 is a complex fluoride compound composed of rubidium, nickel, and fluorine. Its electronic character classifies it as a semiconductor, positioning it as a subject of interest for researchers investigating the interplay between transition metal centers and alkali metal frameworks.
As a near-hull material, this compound is considered a promising candidate for experimental synthesis. Its structural diversity, evidenced by multiple reported configurations across databases, suggests a complex energy landscape that warrants further investigation into its physical properties.
Key Properties
Cross-validated computational properties for Rb3NiF7, 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 Rb3NiF7. 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 Rb3NiF7, 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. |
|---|---|---|---|---|---|
| — | — | 0.65 | 0.0000 | -2.501 | — |
| P4/mbm (No. 127) | tetragonal | 0.65 | 0.0000 | -2.474 | — |
| P4/mbm (No. 127) | tetragonal | 0.86 | 0.0115 | -4.477 | 4.08 |
| P4/mbm (No. 127) | tetragonal | 0.65 | 0.0196 | -2.454 | — |
| P4/mbm (No. 127) | tetragonal | — | — | — | 3.99 |
| P4/mbm (No. 127) | tetragonal | — | — | — | 3.97 |
| P4/mbm (No. 127) | tetragonal | — | — | — | 3.80 |
| P4/mbm (No. 127) | tetragonal | — | — | — | 3.91 |
Applications
Where Rb3NiF7 is used.
Frequently Asked Questions
Common questions about Rb3NiF7, answered from cross-validated data.
What is Rb3NiF7?
Rb3NiF7 is a semiconducting rubidium nickel fluoride compound that is theoretically stable enough to be a target for laboratory synthesis.
What is Rb3NiF7 used for?
What is the band gap of Rb3NiF7?
Is Rb3NiF7 a metal, semiconductor, or insulator?
Is Rb3NiF7 thermodynamically stable?
What is the crystal structure of Rb3NiF7?
How many polymorphs of Rb3NiF7 are known?
What elements does Rb3NiF7 contain?
Where does the data for Rb3NiF7 come from?
How It Compares
As a unique fluoride phase, Rb3NiF7 represents a specialized entry within the broader family of rubidium-based transition metal fluorides, serving as a distinct structural example of how stoichiometry influences the stability and electronic behavior of complex halide systems.
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)
- 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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