CaCuO2
CaCuO2 is a thermodynamically stable semiconducting oxide used in advanced materials research and catalytic studies.
About CaCuO2
CaCuO2 is a semiconducting oxide that holds a significant position in materials science due to its thermodynamic stability on the convex hull. Its structural versatility is highlighted by a high number of reported configurations across major databases, making it a subject of interest for fundamental studies in transition metal oxides.
As part of the broader family of oxide catalysts, this compound is investigated for its electronic properties and potential utility in catalytic processes. Its ability to maintain structural integrity under various conditions makes it a valuable candidate for researchers mapping the landscape of complex metal oxides.
Key Properties
Cross-validated computational properties for CaCuO2, aggregated across 5 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 CaCuO2. 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 CaCuO2, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0058 | -2.022 | — |
| — | — | 0.00 | 0.0147 | -2.014 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0156 | -6.127 | 4.83 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0263 | -2.013 | — |
| P21/c (No. 14) | monoclinic | 0.22 | 0.0448 | -1.995 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0687 | -1.971 | — |
| — | — | 0.00 | 0.0695 | -1.959 | — |
| P21212 (No. 18) | orthorhombic | 0.00 | 0.0697 | -6.073 | 4.63 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0701 | -6.073 | 4.52 |
| P-1 (No. 2) | triclinic | 0.03 | 0.1198 | -6.023 | 4.25 |
| P-1 (No. 2) | triclinic | 0.00 | 0.1255 | -1.914 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.1307 | -6.012 | 4.41 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaCuO2.
Applications
Where CaCuO2 is used.
Frequently Asked Questions
Common questions about CaCuO2, answered from cross-validated data.
What is CaCuO2?
CaCuO2 is a thermodynamically stable semiconducting oxide used in advanced materials research and catalytic studies.
What is CaCuO2 used for?
What is the band gap of CaCuO2?
Is CaCuO2 a metal, semiconductor, or insulator?
Is CaCuO2 thermodynamically stable?
What is the crystal structure of CaCuO2?
What is the density of CaCuO2?
How many polymorphs of CaCuO2 are known?
How is CaCuO2 synthesized?
What elements does CaCuO2 contain?
Where does the data for CaCuO2 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse group of spinel and related oxide catalysts, CaCuO2 distinguishes itself from simpler binary oxides like CuO or ZnO by its complex stoichiometry and distinct electronic character. While materials like LaMnO3 or LaNiO3 are often studied for their perovskite-related catalytic activity, CaCuO2 offers a unique structural framework that bridges the gap between simple binary systems and more intricate ternary oxide architectures.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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