Y2Mn2O7
Y2Mn2O7 is a thermodynamically stable semiconducting oxide material utilized in the study and development of oxygen-evolution catalysts.
About Y2Mn2O7
Y2Mn2O7 is a semiconducting oxide that sits firmly on the convex hull, indicating high thermodynamic stability. This structural integrity makes it a compelling candidate for electrochemical applications where long-term durability is essential for sustained performance. Its specific arrangement of yttrium, manganese, and oxygen atoms provides a robust framework for catalytic activity.
As a member of the oxide oxygen-evolution catalyst class, this material is primarily investigated for its role in facilitating critical energy conversion reactions. By leveraging its electronic properties, researchers aim to optimize the efficiency of water splitting and related electrochemical processes that underpin modern sustainable energy technologies.
Key Properties
Cross-validated computational properties for Y2Mn2O7, 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 Y2Mn2O7. 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 Y2Mn2O7, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 1.11 | 0.0000 | -2.841 | — |
| Fd-3m (No. 227) | cubic | 1.03 | 0.0000 | -8.866 | 5.47 |
| — | — | 1.15 | 0.0007 | -2.769 | — |
| Fd-3m (No. 227) | cubic | — | — | — | 5.22 |
| Fd-3m (No. 227) | cubic | — | — | — | 5.75 |
| Fd-3m (No. 227) | cubic | — | — | — | 5.47 |
| Fd-3m (No. 227) | cubic | — | — | — | 5.46 |
| Fd-3m (No. 227) | cubic | — | — | — | 5.48 |
Applications
Where Y2Mn2O7 is used.
Frequently Asked Questions
Common questions about Y2Mn2O7, answered from cross-validated data.
What is Y2Mn2O7?
Y2Mn2O7 is a thermodynamically stable semiconducting oxide material utilized in the study and development of oxygen-evolution catalysts.
What is Y2Mn2O7 used for?
What is the band gap of Y2Mn2O7?
Is Y2Mn2O7 a metal, semiconductor, or insulator?
Is Y2Mn2O7 thermodynamically stable?
What is the crystal structure of Y2Mn2O7?
How many polymorphs of Y2Mn2O7 are known?
What elements does Y2Mn2O7 contain?
Where does the data for Y2Mn2O7 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxide oxygen-evolution catalysts, Y2Mn2O7 distinguishes itself through its specific stoichiometry compared to more conventional layered oxides like LiCoO2 or LiNiO2. While many members of this class, such as LaMnO3 or NiO, are widely recognized for their catalytic pathways, Y2Mn2O7 offers a distinct structural alternative that expands the design space for stable, manganese-based catalytic systems.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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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