RbSrCl3
RbSrCl3 is a stable, wide-band-gap insulating chloride compound used in fundamental materials research.
About RbSrCl3
RbSrCl3 is a halide compound characterized by its insulating electronic nature and high thermodynamic stability. As a member of the chloride family, it maintains a robust structural framework that has been extensively documented across multiple crystallographic databases.
Its stability on the convex hull suggests a reliable material profile, making it a subject of interest for fundamental studies in solid-state chemistry. The material's wide-band-gap nature positions it as a candidate for applications requiring dielectric or insulating properties in specialized electronic environments.
Key Properties
Cross-validated computational properties for RbSrCl3, 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 RbSrCl3. 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 RbSrCl3, 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. |
|---|---|---|---|---|---|
| — | — | 5.45 | 0.0000 | -2.505 | — |
| R-3 (No. 148) | trigonal | 5.32 | 0.0006 | -4.284 | 2.55 |
| P21/m (No. 11) | monoclinic | 5.14 | 0.0021 | -4.282 | 2.66 |
| — | — | 5.45 | 0.0042 | -2.500 | — |
| P4/mbm (No. 127) | tetragonal | 4.82 | 0.0087 | -2.404 | — |
| P4/mbm (No. 127) | tetragonal | 4.90 | 0.0095 | -4.275 | 2.71 |
| Pnma (No. 62) | orthorhombic | 6.07 | 0.0177 | -12.020 | 2.76 |
| R-3 (No. 148) | trigonal | 5.31 | 0.0403 | -2.372 | — |
| Cm (No. 8) | monoclinic | 4.62 | 0.0410 | -4.244 | 2.50 |
| Pm-3m (No. 221) | cubic | 4.63 | 0.0411 | -4.244 | 2.51 |
| — | — | 4.77 | 0.0450 | -2.460 | — |
| — | — | 4.82 | 0.0467 | -2.458 | — |
Applications
Where RbSrCl3 is used.
Frequently Asked Questions
Common questions about RbSrCl3, answered from cross-validated data.
What is RbSrCl3?
RbSrCl3 is a stable, wide-band-gap insulating chloride compound used in fundamental materials research.
What is RbSrCl3 used for?
What is the band gap of RbSrCl3?
Is RbSrCl3 a metal, semiconductor, or insulator?
Is RbSrCl3 thermodynamically stable?
What is the crystal structure of RbSrCl3?
What is the density of RbSrCl3?
How many polymorphs of RbSrCl3 are known?
What elements does RbSrCl3 contain?
Where does the data for RbSrCl3 come from?
How It Compares
As a distinct halide compound, RbSrCl3 occupies a specialized niche within its structural class. It serves as a representative example of stable ternary chlorides, providing a baseline for understanding the interplay between alkali and alkaline-earth cations in a halide lattice.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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