RbFeF4
RbFeF4 is a stable, semiconducting inorganic compound consisting of rubidium, iron, and fluorine atoms.
About RbFeF4
RbFeF4 is a thermodynamically stable inorganic compound composed of rubidium, iron, and fluorine. As a member of the fluoride family, it exhibits semiconducting electronic behavior, making it a subject of interest for researchers investigating electronic transitions and magnetic properties in solid-state materials. The compound is notably robust, existing on the convex hull, which signifies its inherent stability under standard conditions. Its structural complexity is evidenced by the numerous reported crystal structures across major databases, highlighting its versatility in solid-state chemistry. This material serves as a valuable model for understanding how transition metal fluorides can be tuned for specific electronic applications.
Key Properties
Cross-validated computational properties for RbFeF4, 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 RbFeF4. 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 RbFeF4, 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. |
|---|---|---|---|---|---|
| Pbcm (No. 57) | orthorhombic | 2.57 | 0.0000 | -5.676 | 3.97 |
| — | — | 0.26 | 0.0000 | -2.677 | — |
| P4/mbm (No. 127) | tetragonal | 0.10 | 0.0000 | -2.544 | — |
| — | — | 0.27 | 0.0035 | -2.674 | — |
| P4/nmm (No. 129) | tetragonal | 1.29 | 0.0050 | -5.671 | 3.95 |
| P21212 (No. 18) | orthorhombic | 2.89 | 0.0078 | -5.668 | 3.72 |
| P4/mbm (No. 127) | tetragonal | 0.00 | 0.0105 | -5.665 | 3.92 |
| — | — | 0.00 | 0.0187 | -2.658 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0195 | -2.525 | — |
| — | — | 0.00 | 0.0243 | -2.653 | — |
| P4/mmm (No. 123) | tetragonal | 2.69 | 0.0252 | -5.651 | 3.73 |
| — | — | 0.26 | 0.0283 | -2.649 | — |
Applications
Where RbFeF4 is used.
Frequently Asked Questions
Common questions about RbFeF4, answered from cross-validated data.
What is RbFeF4?
RbFeF4 is a stable, semiconducting inorganic compound consisting of rubidium, iron, and fluorine atoms.
What is RbFeF4 used for?
What is the band gap of RbFeF4?
Is RbFeF4 a metal, semiconductor, or insulator?
Is RbFeF4 thermodynamically stable?
What is the crystal structure of RbFeF4?
What is the density of RbFeF4?
How many polymorphs of RbFeF4 are known?
What elements does RbFeF4 contain?
Where does the data for RbFeF4 come from?
How It Compares
As a thermodynamically stable semiconducting fluoride, RbFeF4 occupies a unique position within the broader landscape of complex metal fluorides. It serves as a representative example of how alkali metals and transition metals can form stable, well-defined frameworks that maintain structural integrity across various synthetic conditions.
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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