MnCuO2
MnCuO2 is a thermodynamically stable, semiconducting oxide material utilized for its catalytic properties in electrochemical oxygen-evolution reactions.
About MnCuO2
MnCuO2 is a semiconducting oxide that sits on the convex hull, indicating significant thermodynamic stability. As a member of the oxygen-evolution catalyst class, it leverages its specific electronic structure to facilitate complex electrochemical processes. Its structural diversity is highlighted by multiple reported configurations across research databases, making it a subject of interest for catalytic material design. This compound is primarily investigated for its potential to improve the efficiency of water-splitting technologies and electrochemical energy conversion systems. By providing a stable platform for surface reactions, it serves as a functional building block in the development of advanced catalysts designed to operate under demanding conditions.
Key Properties
Cross-validated computational properties for MnCuO2, 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 MnCuO2. 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 MnCuO2, 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. |
|---|---|---|---|---|---|
| — | — | 0.38 | 0.0000 | -1.546 | — |
| C2/m (No. 12) | monoclinic | 0.18 | 0.0000 | -7.329 | 5.44 |
| — | — | 0.00 | 0.0302 | -1.516 | — |
| — | — | 0.00 | 0.0360 | -1.510 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0744 | -1.327 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 5.49 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.39 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.42 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.43 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.18 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.58 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.44 |
Synthesis Routes
Literature-extracted synthesis procedures targeting MnCuO2.
Applications
Where MnCuO2 is used.
Frequently Asked Questions
Common questions about MnCuO2, answered from cross-validated data.
What is MnCuO2?
MnCuO2 is a thermodynamically stable, semiconducting oxide material utilized for its catalytic properties in electrochemical oxygen-evolution reactions.
What is MnCuO2 used for?
What is the band gap of MnCuO2?
Is MnCuO2 a metal, semiconductor, or insulator?
Is MnCuO2 thermodynamically stable?
What is the crystal structure of MnCuO2?
What is the density of MnCuO2?
How many polymorphs of MnCuO2 are known?
How is MnCuO2 synthesized?
What elements does MnCuO2 contain?
Where does the data for MnCuO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broad category of oxygen-evolution catalysts, MnCuO2 distinguishes itself from more traditional battery-cathode materials like LiCoO2 and LiMn2O4 by focusing on catalytic surface activity rather than ion intercalation. While perovskite-structured relatives such as LaMnO3 and LaNiO3 are widely recognized for their catalytic performance, MnCuO2 offers a different structural motif that provides unique pathways for oxygen evolution, positioning it as a distinct alternative to the more common nickel and cobalt-based oxides.
Related Compounds
Other Oxide Oxygen-Evolution 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)
- 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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