La2CuO4
Lanthanum cuprate · LCO
La2CuO4 is a stable, semimetallic lanthanum cuprate oxide used primarily in advanced catalytic research and materials science applications.
About Lanthanum cuprate
La2CuO4 is a thermodynamically stable oxide that occupies a significant position within the family of complex transition metal oxides. Characterized by its near-zero-gap electronic structure, this material exhibits semimetallic behavior that distinguishes it from many traditional insulating oxide catalysts.
Its structural robustness and electronic properties make it a subject of extensive investigation for catalytic applications. As a member of the broader class of oxide materials, it serves as a foundational compound for understanding electron transport and surface reactivity in complex metal-oxygen frameworks.
Key Properties
Cross-validated computational properties for Lanthanum cuprate, 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 La2CuO4. 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 La2CuO4, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0000 | -7.865 | 6.72 |
| — | — | 0.00 | 0.0020 | -2.898 | — |
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0095 | -2.856 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0415 | -2.824 | — |
| — | — | 0.00 | 0.0491 | -2.851 | — |
| — | — | 0.00 | 0.0492 | -2.850 | — |
| — | — | 0.00 | 0.0519 | -2.848 | — |
| — | — | 0.00 | 0.0575 | -2.842 | — |
| — | — | 0.00 | 0.0578 | -2.842 | — |
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0579 | -7.807 | 6.92 |
| — | — | 0.00 | 0.0582 | -2.841 | — |
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0698 | -7.796 | 7.03 |
Synthesis Routes
Literature-extracted synthesis procedures targeting La2CuO4.
Applications
Where Lanthanum cuprate is used.
Frequently Asked Questions
Common questions about Lanthanum cuprate, answered from cross-validated data.
What is La2CuO4?
La2CuO4 is a stable, semimetallic lanthanum cuprate oxide used primarily in advanced catalytic research and materials science applications.
What is La2CuO4 used for?
What is the band gap of La2CuO4?
Is La2CuO4 a metal, semiconductor, or insulator?
Is La2CuO4 thermodynamically stable?
What is the crystal structure of La2CuO4?
How many polymorphs of La2CuO4 are known?
How is La2CuO4 synthesized?
What elements does La2CuO4 contain?
Where does the data for La2CuO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse group of spinel and perovskite-related oxides, La2CuO4 stands out for its unique electronic profile compared to wide-gap insulators like Al2O3 or ZnO. While it shares structural similarities with other lanthanum-based perovskites such as LaMnO3 and LaAlO3, its specific copper-oxygen coordination and semimetallic nature provide distinct advantages in catalytic redox processes that are not present in simpler binary oxides like NiO or CuO.
Related Compounds
Other Spinel Oxide Catalysts in the database.
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)
- 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)
- 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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