CuI
Copper(I) iodide · Cuprous iodide
Copper(I) iodide is a stable, semiconducting inorganic compound widely used as a catalyst and a precursor in chemical synthesis and electronics.
About Copper(I) iodide
Copper(I) iodide is a thermodynamically stable binary compound that functions as a semiconductor. Its robust structural nature is evidenced by its extensive representation across multiple crystallographic databases, reflecting its importance in materials science research. This material is widely utilized due to its predictable electronic behavior and chemical stability. It serves as a foundational component in various synthetic pathways and is increasingly relevant in the development of advanced electronic and optical technologies.
Key Properties
Cross-validated computational properties for Copper(I) iodide, aggregated across 6 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 CuI. 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 CuI, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 1.65 | 0.0000 | -3.155 | 5.73 |
| F-43m (No. 216) | cubic | 1.24 | 0.0000 | -0.153 | — |
| P3m1 (No. 156) | trigonal | 1.46 | 0.0003 | -3.155 | 5.74 |
| F-43m (No. 216) | cubic | 1.25 | 0.0012 | -0.151 | — |
| R3m (No. 160) | trigonal | 1.25 | 0.0017 | -0.151 | — |
| P63mc (No. 186) | hexagonal | 1.30 | 0.0046 | -0.148 | — |
| F-43m (No. 216) | cubic | 1.18 | 0.0071 | -3.148 | 5.81 |
| P3m1 (No. 156) | trigonal | 1.65 | 0.0072 | -0.145 | — |
| R3m (No. 160) | trigonal | 1.16 | 0.0075 | -3.148 | 5.81 |
| P-3m1 (No. 164) | trigonal | 1.65 | 0.0077 | -0.145 | — |
| Pc (No. 7) | monoclinic | 1.15 | 0.0088 | -3.146 | 5.67 |
| P63mc (No. 186) | hexagonal | 1.21 | 0.0089 | -3.146 | 5.80 |
Applications
Where Copper(I) iodide is used.
Patent Landscape
1 patent reference CuI or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 9034354 | Bacteriostatic and anti-collagenolytic dental materials through the incorporation of polyacrylic acid modified | — | — |
Frequently Asked Questions
Common questions about Copper(I) iodide, answered from cross-validated data.
What is CuI?
Copper(I) iodide is a stable, semiconducting inorganic compound widely used as a catalyst and a precursor in chemical synthesis and electronics.
What is CuI used for?
What is the band gap of CuI?
Is CuI a metal, semiconductor, or insulator?
Is CuI thermodynamically stable?
What is the crystal structure of CuI?
How many polymorphs of CuI are known?
What elements does CuI contain?
Where does the data for CuI come from?
How It Compares
As a highly stable and well-documented semiconductor, Copper(I) iodide serves as a standard reference material for cuprous halides. Its position on the convex hull ensures structural integrity, making it a reliable candidate for applications where consistent performance and long-term stability are essential requirements.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
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