Rb2MnF4
Rb2MnF4 is a stable, wide-band-gap insulating fluoride compound containing rubidium and manganese.
About Rb2MnF4
Rb2MnF4 is a distinct fluoride compound characterized by its wide-band-gap insulating electronic profile. As a material that resides on the convex hull, it exhibits significant thermodynamic stability, making it a robust candidate for fundamental studies in solid-state chemistry and materials science.
Its structural versatility is highlighted by multiple reported configurations across various databases. This compound serves as an important subject for researchers investigating the interplay between manganese-based magnetic centers and alkali-metal fluoride lattices in insulating systems.
Key Properties
Cross-validated computational properties for Rb2MnF4, 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 Rb2MnF4. 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 Rb2MnF4, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 3.02 | 0.0000 | -5.667 | 4.07 |
| I4/mmm (No. 139) | tetragonal | 1.49 | 0.0000 | -2.783 | — |
| — | — | 1.38 | 0.0236 | -2.803 | — |
| I4/mmm (No. 139) | tetragonal | — | — | — | 4.02 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 4.05 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.81 |
Applications
Where Rb2MnF4 is used.
Frequently Asked Questions
Common questions about Rb2MnF4, answered from cross-validated data.
What is Rb2MnF4?
Rb2MnF4 is a stable, wide-band-gap insulating fluoride compound containing rubidium and manganese.
What is Rb2MnF4 used for?
What is the band gap of Rb2MnF4?
Is Rb2MnF4 a metal, semiconductor, or insulator?
Is Rb2MnF4 thermodynamically stable?
What is the crystal structure of Rb2MnF4?
What is the density of Rb2MnF4?
How many polymorphs of Rb2MnF4 are known?
What elements does Rb2MnF4 contain?
Where does the data for Rb2MnF4 come from?
How It Compares
As a standalone representative of this specific fluoride composition, Rb2MnF4 serves as a primary reference point for understanding the structural and electronic behavior of complex manganese-alkali halides. Its stability and insulating nature define the baseline for exploring similar transition metal 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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