ScCuO2
ScCuO2 is a stable, semiconducting complex oxide used primarily in research for catalytic applications.
About ScCuO2
ScCuO2 is a distinct member of the spinel oxide catalyst family, characterized by its semiconducting electronic nature. As a thermodynamically stable phase situated on the convex hull, it represents a robust structural arrangement that is highly favorable for material synthesis and long-term performance in chemical processes. Its ability to maintain structural integrity makes it a compelling candidate for research into advanced oxide-based catalysis. The compound has been extensively documented in structural databases, reflecting significant interest in its crystallographic versatility. By leveraging its stable electronic configuration, researchers aim to utilize this material for specialized catalytic functions where stability and semiconducting behavior are critical requirements for efficiency and selectivity.
Key Properties
Cross-validated computational properties for ScCuO2, 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 ScCuO2. 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 ScCuO2, 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. |
|---|---|---|---|---|---|
| — | — | 2.92 | 0.0000 | -2.641 | — |
| P63/mmc (No. 194) | hexagonal | 2.47 | 0.0000 | -2.585 | — |
| P63/mmc (No. 194) | hexagonal | 2.33 | 0.0000 | -7.807 | 4.56 |
| R-3m (No. 166) | trigonal | 2.40 | 0.0004 | -2.584 | — |
| R-3m (No. 166) | trigonal | 2.22 | 0.0005 | -7.806 | 4.56 |
| — | — | 3.01 | 0.0009 | -2.640 | — |
| — | — | 1.29 | 0.3658 | -2.275 | — |
| R-3m (No. 166) | trigonal | — | — | — | 4.57 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 4.57 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 4.56 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 4.48 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 4.57 |
Applications
Where ScCuO2 is used.
Frequently Asked Questions
Common questions about ScCuO2, answered from cross-validated data.
What is ScCuO2?
ScCuO2 is a stable, semiconducting complex oxide used primarily in research for catalytic applications.
What is ScCuO2 used for?
What is the band gap of ScCuO2?
Is ScCuO2 a metal, semiconductor, or insulator?
Is ScCuO2 thermodynamically stable?
What is the crystal structure of ScCuO2?
How many polymorphs of ScCuO2 are known?
What elements does ScCuO2 contain?
Where does the data for ScCuO2 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse landscape of spinel and related oxide catalysts, ScCuO2 occupies a unique niche compared to simpler binary oxides like CuO, NiO, or ZnO. While those binary systems are foundational, ScCuO2 benefits from the complex interplay of scandium and copper, offering a more nuanced electronic environment than the standard MgAl2O4 spinel structure or the perovskite-based LaMnO3 and LaAlO3 systems.
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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