Rb3Mn2Br7
Rb3Mn2Br7 is a semiconducting bromide compound that is theoretically stable enough to be synthesized for research purposes.
About Rb3Mn2Br7
Rb3Mn2Br7 is a complex bromide compound that exhibits semiconducting electronic behavior. Its structural framework suggests potential for specialized optical or electronic utility, positioning it as a subject of interest for materials researchers exploring halide-based systems.
Because it sits near the thermodynamic hull, the compound is considered a viable candidate for experimental synthesis. Its existence across multiple structural databases highlights its significance as a target for those investigating stable, non-oxide inorganic semiconductors.
Key Properties
Cross-validated computational properties for Rb3Mn2Br7, 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 Rb3Mn2Br7. 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 Rb3Mn2Br7, 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 | 0.75 | 0.0058 | -1.347 | — |
| — | — | 1.24 | 0.0212 | -1.473 | — |
| I4/mmm (No. 139) | tetragonal | 1.13 | 0.0237 | -4.322 | 3.78 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.88 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.78 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.86 |
Applications
Where Rb3Mn2Br7 is used.
Frequently Asked Questions
Common questions about Rb3Mn2Br7, answered from cross-validated data.
What is Rb3Mn2Br7?
Rb3Mn2Br7 is a semiconducting bromide compound that is theoretically stable enough to be synthesized for research purposes.
What is Rb3Mn2Br7 used for?
What is the band gap of Rb3Mn2Br7?
Is Rb3Mn2Br7 a metal, semiconductor, or insulator?
Is Rb3Mn2Br7 thermodynamically stable?
What is the crystal structure of Rb3Mn2Br7?
How many polymorphs of Rb3Mn2Br7 are known?
What elements does Rb3Mn2Br7 contain?
Where does the data for Rb3Mn2Br7 come from?
How It Compares
As a unique bromide-based semiconductor, Rb3Mn2Br7 occupies a distinct niche in inorganic materials science. While it currently stands alone in this context, its thermodynamic proximity to the stability hull makes it a noteworthy example of how complex halide lattices can be engineered for potential electronic applications.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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