Rb2CuCl4
Rb2CuCl4 is a semimetallic inorganic compound containing rubidium, copper, and chlorine that is likely synthesizable for research applications.
About Rb2CuCl4
Rb2CuCl4 is a structurally complex inorganic compound composed of rubidium, copper, and chlorine. Its electronic character is defined by a near-zero-gap state, positioning it as a semimetallic material of interest for fundamental condensed matter studies.
Due to its position near the thermodynamic hull, this compound is considered a viable candidate for laboratory synthesis. The existence of multiple reported structural configurations across databases highlights its flexibility and the potential for diverse physical properties depending on its crystalline arrangement.
Key Properties
Cross-validated computational properties for Rb2CuCl4, 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 Rb2CuCl4. 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 Rb2CuCl4, 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. |
|---|---|---|---|---|---|
| Cmce (No. 64) | orthorhombic | 0.06 | 0.0078 | -3.617 | 3.13 |
| — | — | 0.00 | 0.0088 | -1.556 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0210 | -3.604 | 3.17 |
| — | — | 0.00 | 0.0225 | -1.543 | — |
| — | — | 0.00 | 0.0227 | -1.542 | — |
| — | — | 0.00 | 0.0228 | -1.542 | — |
| — | — | 3.93 | 0.0298 | -1.535 | — |
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0355 | -1.449 | — |
| Cmce (No. 64) | orthorhombic | — | — | — | 3.04 |
| Cmce (No. 64) | orthorhombic | — | — | — | 3.12 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.17 |
| Cmce (No. 64) | orthorhombic | — | — | — | 3.11 |
Applications
Where Rb2CuCl4 is used.
Frequently Asked Questions
Common questions about Rb2CuCl4, answered from cross-validated data.
What is Rb2CuCl4?
Rb2CuCl4 is a semimetallic inorganic compound containing rubidium, copper, and chlorine that is likely synthesizable for research applications.
What is Rb2CuCl4 used for?
What is the band gap of Rb2CuCl4?
Is Rb2CuCl4 a metal, semiconductor, or insulator?
Is Rb2CuCl4 thermodynamically stable?
What is the crystal structure of Rb2CuCl4?
What is the density of Rb2CuCl4?
How many polymorphs of Rb2CuCl4 are known?
What elements does Rb2CuCl4 contain?
Where does the data for Rb2CuCl4 come from?
How It Compares
As an unclassified material, Rb2CuCl4 represents a unique entry in the chemical space of rubidium-based copper chlorides. It serves as a distinct example of how specific stoichiometry can lead to semimetallic behavior in halide-based systems, providing a baseline for future exploration of similar ternary compounds.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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