Cs2CuI6Pr
Cs2CuI6Pr is a metastable semiconducting quaternary iodide compound used primarily in advanced materials research.
About Cs2CuI6Pr
Cs2CuI6Pr is a complex quaternary iodide that exhibits semiconducting electronic behavior. As a metastable phase, it represents a specialized configuration within the broader family of halide-based materials, offering unique structural arrangements for fundamental investigation. Its existence in multiple reported structures highlights its relevance in solid-state chemistry research, where researchers examine how the incorporation of praseodymium influences the electronic environment of the copper-iodide framework. This compound is primarily utilized in academic and experimental settings to probe the limits of structural stability and electronic tuning in inorganic halides.
Key Properties
Cross-validated computational properties for Cs2CuI6Pr, 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 Cs2CuI6Pr, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 1.78 | 0.0493 | -3.385 | 4.64 |
| Fm-3m (No. 225) | — | — | — | — | — |
| — | — | — | — | — | 3.77 |
Applications
Where Cs2CuI6Pr is used.
Frequently Asked Questions
Common questions about Cs2CuI6Pr, answered from cross-validated data.
What is Cs2CuI6Pr?
Cs2CuI6Pr is a metastable semiconducting quaternary iodide compound used primarily in advanced materials research.
What is Cs2CuI6Pr used for?
What is the band gap of Cs2CuI6Pr?
Is Cs2CuI6Pr a metal, semiconductor, or insulator?
Is Cs2CuI6Pr thermodynamically stable?
What is the crystal structure of Cs2CuI6Pr?
What is the density of Cs2CuI6Pr?
How many polymorphs of Cs2CuI6Pr are known?
What elements does Cs2CuI6Pr contain?
Where does the data for Cs2CuI6Pr come from?
How It Compares
As a unique quaternary halide, Cs2CuI6Pr serves as a distinct example of how rare-earth elements can be integrated into complex lattice structures, setting it apart from simpler binary or ternary halide systems that typically dominate the class.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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