RbCuCl3
RbCuCl3 is a thermodynamically stable semiconducting halide compound used as a reference material in structural and electronic research.
About RbCuCl3
RbCuCl3 is a semiconducting ternary halide compound composed of rubidium, copper, and chlorine. Its position on the thermodynamic convex hull indicates high stability, making it a reliable subject for structural investigation and materials research.
With numerous reported crystal structures, this compound serves as a significant model for understanding the behavior of copper-based halides. Its electronic character suggests potential utility in specialized optoelectronic or sensor applications where stable semiconducting materials are required.
Key Properties
Cross-validated computational properties for RbCuCl3, 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.
Reported Structures
Lowest-energy structures reported for RbCuCl3, 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. |
|---|---|---|---|---|---|
| Pbcn (No. 60) | orthorhombic | 0.19 | 0.0000 | -3.611 | 3.27 |
| I4/mcm (No. 140) | tetragonal | 0.00 | 0.0009 | -3.610 | 3.48 |
| C2 (No. 5) | monoclinic | 0.00 | 0.0228 | -3.588 | 3.15 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0232 | -3.588 | 3.16 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0509 | -3.560 | 3.29 |
| Pbcn (No. 60) | Orthorhombic | — | — | — | 3.17 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 3.29 |
| Pbcn (No. 60) | Orthorhombic | — | — | — | 3.18 |
| I4/mcm (No. 140) | — | — | — | — | — |
| Pbcn (No. 60) | Orthorhombic | — | — | — | 3.09 |
| P63/mmc (No. 194) | — | — | — | — | — |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 3.42 |
Applications
Where RbCuCl3 is used.
Frequently Asked Questions
Common questions about RbCuCl3, answered from cross-validated data.
What is RbCuCl3?
RbCuCl3 is a thermodynamically stable semiconducting halide compound used as a reference material in structural and electronic research.
What is RbCuCl3 used for?
What is the band gap of RbCuCl3?
Is RbCuCl3 a metal, semiconductor, or insulator?
Is RbCuCl3 thermodynamically stable?
What is the crystal structure of RbCuCl3?
What is the density of RbCuCl3?
How many polymorphs of RbCuCl3 are known?
What elements does RbCuCl3 contain?
Where does the data for RbCuCl3 come from?
How It Compares
As a distinct ternary halide, RbCuCl3 serves as a foundational example of stable copper-based ionic structures. Without direct structural siblings in this specific class, it stands as a unique reference point for researchers exploring the interplay between alkali metal cations and transition metal halide frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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