LaCuO2
LaCuO2 is a thermodynamically stable semiconducting oxide used primarily in research for its potential as a catalyst.
About LaCuO2
LaCuO2 is a semiconducting oxide that holds a distinct position within the family of spinel-related materials. Its thermodynamic stability on the convex hull suggests a robust crystalline arrangement that is highly favorable for structural integrity in demanding chemical environments.
As a member of the complex oxide class, this compound is primarily investigated for its potential in catalytic processes. Its electronic character makes it a candidate for surface-mediated reactions where charge transfer and structural stability are essential for performance.
Key Properties
Cross-validated computational properties for LaCuO2, 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 LaCuO2. 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 LaCuO2, 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. |
|---|---|---|---|---|---|
| — | — | 3.16 | 0.0000 | -2.603 | — |
| R-3m (No. 166) | trigonal | 2.52 | 0.0000 | -7.422 | 5.40 |
| — | — | 3.29 | 0.0038 | -2.599 | — |
| R-3m (No. 166) | trigonal | 2.58 | 0.0062 | -2.515 | — |
| — | — | 0.00 | 0.2608 | -2.342 | — |
| — | — | 1.32 | 0.3112 | -2.291 | — |
| R-3m (No. 166) | trigonal | — | — | — | 5.46 |
| R-3m (No. 166) | trigonal | — | — | — | 5.39 |
| R-3m (No. 166) | trigonal | — | — | — | 5.32 |
| R-3m (No. 166) | trigonal | — | — | — | 5.38 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LaCuO2.
Applications
Where LaCuO2 is used.
Frequently Asked Questions
Common questions about LaCuO2, answered from cross-validated data.
What is LaCuO2?
LaCuO2 is a thermodynamically stable semiconducting oxide used primarily in research for its potential as a catalyst.
What is LaCuO2 used for?
What is the band gap of LaCuO2?
Is LaCuO2 a metal, semiconductor, or insulator?
Is LaCuO2 thermodynamically stable?
What is the crystal structure of LaCuO2?
What is the density of LaCuO2?
How many polymorphs of LaCuO2 are known?
How is LaCuO2 synthesized?
What elements does LaCuO2 contain?
Where does the data for LaCuO2 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse group of spinel and perovskite-related oxides, LaCuO2 occupies a unique niche compared to simpler binary systems like CuO or NiO. While materials such as LaAlO3 are often studied for their insulating properties, LaCuO2 provides a semiconducting alternative that bridges the gap between basic binary oxides and more complex ternary structures like LaMnO3, offering distinct catalytic pathways.
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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