YMn2O4
YMn2O4 is a semiconducting yttrium-manganese oxide that is studied for its potential role in electrochemical oxygen-evolution catalysis.
About YMn2O4
YMn2O4 is a semiconducting oxide composed of yttrium, manganese, and oxygen. As a member of the transition metal oxide family, it is primarily studied for its potential utility in electrochemical processes, particularly those involving oxygen-evolution reactions. Despite being a complex material with multiple reported structural configurations, it remains a subject of fundamental interest in materials science research. Because it is positioned above the thermodynamic hull, it is considered a metastable phase, which presents unique challenges and opportunities for synthesis and stabilization in experimental settings. Its electronic nature as a semiconductor makes it a candidate for exploring charge transport mechanisms in catalytic applications.
Key Properties
Cross-validated computational properties for YMn2O4, aggregated across 2 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 YMn2O4. 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 YMn2O4, 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/a (No. 88) | tetragonal | 0.00 | 0.0000 | -2.510 | — |
| C2/c (No. 15) | monoclinic | 1.11 | 0.1081 | -9.010 | 4.63 |
| C2/c (No. 15) | monoclinic | 0.81 | 0.1404 | -2.369 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.1549 | -8.963 | 4.71 |
| I41/a (No. 88) | tetragonal | 0.04 | 0.1875 | -8.931 | 5.37 |
| R-3m (No. 166) | trigonal | 0.00 | 0.2199 | -2.290 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 4.81 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.98 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.63 |
| I41/a (No. 88) | tetragonal | — | — | — | 5.37 |
| R-3m (No. 166) | trigonal | — | — | — | 5.10 |
| R-3m (No. 166) | trigonal | — | — | — | 4.93 |
Applications
Where YMn2O4 is used.
Frequently Asked Questions
Common questions about YMn2O4, answered from cross-validated data.
What is YMn2O4?
YMn2O4 is a semiconducting yttrium-manganese oxide that is studied for its potential role in electrochemical oxygen-evolution catalysis.
What is YMn2O4 used for?
What is the band gap of YMn2O4?
Is YMn2O4 a metal, semiconductor, or insulator?
Is YMn2O4 thermodynamically stable?
What is the crystal structure of YMn2O4?
What is the density of YMn2O4?
How many polymorphs of YMn2O4 are known?
What elements does YMn2O4 contain?
Where does the data for YMn2O4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broader class of oxide oxygen-evolution catalysts, YMn2O4 occupies a distinct niche compared to more conventional materials like LiMn2O4 or LaMnO3. While many of its siblings are well-established, stable perovskite or spinel structures used extensively in battery and catalytic technologies, YMn2O4 is characterized by its metastable nature and structural complexity. It serves as a specialized research material for probing how non-equilibrium phases influence catalytic activity compared to the highly stable, widely utilized oxides like NiO or LiCoO2.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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