Rb2MnCl4
Rb2MnCl4 is a thermodynamically stable semiconducting chloride compound used in advanced materials research.
About Rb2MnCl4
Rb2MnCl4 is a stable ternary chloride compound that exhibits semiconducting electronic properties. As a material situated on the convex hull, it represents a thermodynamically favored configuration, making it a robust subject for structural investigation and solid-state research.
Its composition of rubidium, manganese, and chlorine places it within a specialized group of halide materials. Researchers study this compound to understand the interplay between its transition metal centers and the surrounding halide lattice, which is critical for developing functional electronic materials.
Key Properties
Cross-validated computational properties for Rb2MnCl4, 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 Rb2MnCl4. 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 Rb2MnCl4, 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. |
|---|---|---|---|---|---|
| — | — | 2.84 | 0.0000 | -1.833 | — |
| I4/mmm (No. 139) | tetragonal | 1.29 | 0.0000 | -4.599 | 2.96 |
| I4/mmm (No. 139) | tetragonal | 0.99 | 0.0000 | -1.685 | — |
| — | — | 1.24 | 0.0135 | -1.819 | — |
| I4/mmm (No. 139) | tetragonal | — | — | — | 2.97 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 2.87 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 2.93 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 2.95 |
Applications
Where Rb2MnCl4 is used.
Frequently Asked Questions
Common questions about Rb2MnCl4, answered from cross-validated data.
What is Rb2MnCl4?
Rb2MnCl4 is a thermodynamically stable semiconducting chloride compound used in advanced materials research.
What is Rb2MnCl4 used for?
What is the band gap of Rb2MnCl4?
Is Rb2MnCl4 a metal, semiconductor, or insulator?
Is Rb2MnCl4 thermodynamically stable?
What is the crystal structure of Rb2MnCl4?
What is the density of Rb2MnCl4?
How many polymorphs of Rb2MnCl4 are known?
What elements does Rb2MnCl4 contain?
Where does the data for Rb2MnCl4 come from?
How It Compares
As a distinct ternary chloride, Rb2MnCl4 serves as a foundational example of stable halide semiconductors. Without direct structural siblings in this specific class, it stands as a unique reference point for exploring how rubidium and manganese ions coordinate within a chloride framework to maintain thermodynamic stability.
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)
- 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)
- 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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