Rb2CuCl3
Rb2CuCl3 is a semiconducting copper-halide compound that is considered a promising candidate for experimental synthesis.
About Rb2CuCl3
Rb2CuCl3 is a semiconducting copper-based halide that sits near the thermodynamic stability hull, suggesting it is a viable candidate for experimental synthesis. Its electronic properties make it a compelling subject for researchers investigating the behavior of copper-halide frameworks in solid-state systems. The compound has been documented across multiple structural databases, reflecting its status as a recognized phase within the broader landscape of complex inorganic halides. Its potential utility is primarily centered on its semiconducting nature, which invites further exploration into its optoelectronic and charge-transport characteristics.
Key Properties
Cross-validated computational properties for Rb2CuCl3, 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 Rb2CuCl3. 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 Rb2CuCl3, 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. |
|---|---|---|---|---|---|
| — | — | 2.21 | 0.0000 | -1.627 | — |
| Pnma (No. 62) | orthorhombic | 2.25 | 0.0070 | -1.556 | — |
| Pnma (No. 62) | orthorhombic | 1.98 | 0.0078 | -3.676 | 3.31 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.28 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.19 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.26 |
Applications
Where Rb2CuCl3 is used.
Frequently Asked Questions
Common questions about Rb2CuCl3, answered from cross-validated data.
What is Rb2CuCl3?
Rb2CuCl3 is a semiconducting copper-halide compound that is considered a promising candidate for experimental synthesis.
What is Rb2CuCl3 used for?
What is the band gap of Rb2CuCl3?
Is Rb2CuCl3 a metal, semiconductor, or insulator?
Is Rb2CuCl3 thermodynamically stable?
What is the crystal structure of Rb2CuCl3?
How many polymorphs of Rb2CuCl3 are known?
What elements does Rb2CuCl3 contain?
Where does the data for Rb2CuCl3 come from?
How It Compares
As a distinct member of the copper-halide family, Rb2CuCl3 serves as a valuable reference point for understanding how alkali metal cations influence the structural stability and electronic band structure of halide-based semiconductors.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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