Mn2CoO4
Mn2CoO4 is a thermodynamically stable semiconducting oxide used as a catalyst for oxygen-evolution reactions.
About Mn2CoO4
Mn2CoO4 is a semiconducting oxide that functions as a key material within the class of oxygen-evolution catalysts. Its thermodynamic stability on the convex hull makes it a robust candidate for electrochemical applications where structural integrity under operating conditions is essential.
This compound is frequently investigated for its catalytic activity in water splitting and related energy conversion processes. By leveraging its electronic properties, researchers utilize this oxide to facilitate efficient charge transfer, contributing to the development of sustainable energy technologies.
Key Properties
Cross-validated computational properties for Mn2CoO4, 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 Mn2CoO4. 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 Mn2CoO4, 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. |
|---|---|---|---|---|---|
| I41/amd (No. 141) | tetragonal | 0.70 | 0.0000 | -8.302 | 5.09 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0000 | -1.582 | — |
| — | — | 0.83 | 0.0229 | -1.829 | — |
| — | — | 0.59 | 0.0252 | -1.827 | — |
| P1 (No. 1) | triclinic | 0.26 | 0.0379 | -8.264 | 4.92 |
| — | — | 0.00 | 0.0985 | -1.754 | — |
| P1 (No. 1) | triclinic | — | — | — | 5.16 |
| I41/amd (No. 141) | tetragonal | — | — | — | 5.28 |
| P1 (No. 1) | triclinic | — | — | — | 5.39 |
| I41/amd (No. 141) | tetragonal | — | — | — | 5.07 |
| I41/amd (No. 141) | tetragonal | — | — | — | 4.89 |
| I41/amd (No. 141) | tetragonal | — | — | — | 5.09 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Mn2CoO4.
Applications
Where Mn2CoO4 is used.
Frequently Asked Questions
Common questions about Mn2CoO4, answered from cross-validated data.
What is Mn2CoO4?
Mn2CoO4 is a thermodynamically stable semiconducting oxide used as a catalyst for oxygen-evolution reactions.
What is Mn2CoO4 used for?
What is the band gap of Mn2CoO4?
Is Mn2CoO4 a metal, semiconductor, or insulator?
Is Mn2CoO4 thermodynamically stable?
What is the crystal structure of Mn2CoO4?
What is the density of Mn2CoO4?
How many polymorphs of Mn2CoO4 are known?
How is Mn2CoO4 synthesized?
What elements does Mn2CoO4 contain?
Where does the data for Mn2CoO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxygen-evolution catalysts, Mn2CoO4 occupies a distinct position compared to well-known materials like LiCoO2 or LiMn2O4. While many of its siblings are primarily utilized in battery cathodes, Mn2CoO4 is specifically valued for its catalytic surface properties, offering a unique alternative to transition metal oxides like NiO or perovskite-structured catalysts such as LaMnO3.
Related Compounds
Other Oxide Oxygen-Evolution 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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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