RbCrCl3
RbCrCl3 is a semiconducting ternary halide compound that is considered a viable candidate for synthesis due to its favorable thermodynamic stability.
About RbCrCl3
RbCrCl3 is a halide material characterized by its semiconducting electronic nature. Its position near the thermodynamic hull indicates that it is a stable or metastable phase, making it a subject of interest for structural studies and potential material development.
The compound has been documented across multiple structural databases, highlighting its significance in the broader landscape of complex halides. Its specific arrangement of rubidium, chromium, and chlorine atoms provides a foundation for exploring unique physical properties in the solid state.
Key Properties
Cross-validated computational properties for RbCrCl3, 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 RbCrCl3. 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 RbCrCl3, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.51 | 0.0196 | -4.976 | 2.97 |
| C2 (No. 5) | monoclinic | 0.41 | 0.0216 | -4.974 | 2.84 |
| C2/m (No. 12) | monoclinic | 0.12 | 0.0283 | -4.967 | 2.92 |
| C2/m (No. 12) | monoclinic | 0.06 | 0.0299 | -1.436 | — |
| C2/m (No. 12) | monoclinic | 0.06 | 0.0299 | -1.436 | — |
| — | — | 0.00 | 0.0375 | -1.609 | — |
| — | — | 0.00 | 0.0380 | -1.608 | — |
| — | — | 0.49 | 0.0545 | -1.592 | — |
| — | — | — | 0.0584 | -1.588 | — |
| — | — | 0.00 | 0.0699 | -1.576 | — |
| C2 (No. 5) | monoclinic | — | — | — | 2.90 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.98 |
Frequently Asked Questions
Common questions about RbCrCl3, answered from cross-validated data.
What is RbCrCl3?
RbCrCl3 is a semiconducting ternary halide compound that is considered a viable candidate for synthesis due to its favorable thermodynamic stability.
What is the band gap of RbCrCl3?
Is RbCrCl3 a metal, semiconductor, or insulator?
Is RbCrCl3 thermodynamically stable?
What is the crystal structure of RbCrCl3?
What is the density of RbCrCl3?
How many polymorphs of RbCrCl3 are known?
What elements does RbCrCl3 contain?
Where does the data for RbCrCl3 come from?
How It Compares
As a distinct halide material, RbCrCl3 represents a specific structural configuration within the broader family of chromium-based ternary halides. Without direct structural siblings for comparison, it serves as a representative example of how alkali-metal chromium halides can maintain structural integrity while exhibiting semiconducting behavior.
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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