InCuO2
InCuO2 is a semiconducting ternary oxide catalyst that is considered thermodynamically accessible for experimental synthesis.
About InCuO2
InCuO2 is a semiconducting ternary oxide that belongs to the broader family of spinel-related catalysts. Its composition, involving indium and copper, places it in a unique position for exploring electronic properties in complex oxide systems. The material is characterized as near-hull, suggesting it is a viable candidate for experimental synthesis and structural investigation.
As a member of the spinel oxide class, this compound is of interest for its potential role in catalytic processes where electronic conductivity and structural stability are paramount. Its ability to host diverse transition metal environments makes it a compelling subject for researchers focused on developing new functional materials for energy and chemical conversion technologies.
Key Properties
Cross-validated computational properties for InCuO2, 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 InCuO2. 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 InCuO2, 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. |
|---|---|---|---|---|---|
| — | — | 0.69 | 0.0000 | -1.410 | — |
| R-3m (No. 166) | trigonal | 0.36 | 0.0000 | -1.285 | — |
| — | — | 0.69 | 0.0019 | -1.409 | — |
| R-3m (No. 166) | trigonal | 0.25 | 0.0053 | -5.671 | 6.36 |
| P63/mmc (No. 194) | hexagonal | 0.25 | 0.0053 | -5.671 | 6.36 |
| P63/mmc (No. 194) | hexagonal | 0.43 | 0.0144 | -1.270 | — |
| R-3m (No. 166) | trigonal | 0.46 | 0.0145 | -1.270 | — |
| — | — | 0.00 | 0.4105 | -1.000 | — |
| R-3m (No. 166) | trigonal | — | — | — | 6.42 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 6.10 |
| R-3m (No. 166) | trigonal | — | — | — | 6.11 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 6.14 |
Synthesis Routes
Literature-extracted synthesis procedures targeting InCuO2.
Applications
Where InCuO2 is used.
Frequently Asked Questions
Common questions about InCuO2, answered from cross-validated data.
What is InCuO2?
InCuO2 is a semiconducting ternary oxide catalyst that is considered thermodynamically accessible for experimental synthesis.
What is InCuO2 used for?
What is the band gap of InCuO2?
Is InCuO2 a metal, semiconductor, or insulator?
Is InCuO2 thermodynamically stable?
What is the crystal structure of InCuO2?
How many polymorphs of InCuO2 are known?
How is InCuO2 synthesized?
What elements does InCuO2 contain?
Where does the data for InCuO2 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse group of spinel and related oxides, InCuO2 occupies a distinct niche compared to simpler binary oxides like CuO or ZnO. While materials like MgAl2O4 serve as classic, highly stable structural benchmarks, InCuO2 offers a more complex electronic landscape, bridging the gap between basic binary systems and more intricate perovskite-like structures such as LaNiO3.
Related Compounds
Other Spinel Oxide Catalysts in the database.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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