YMnO3
Yttrium manganite · YMO
YMnO3 is a stable semiconducting oxide material frequently studied for its potential role in oxygen-evolution catalysis and multifunctional electronic applications.
About Yttrium manganite
Yttrium manganite is a semiconducting oxide that holds a significant position within the family of oxygen-evolution catalysts. Its status as a thermodynamically stable phase on the convex hull makes it a robust candidate for research into advanced electrochemical energy conversion processes.
Due to its complex structural flexibility, this compound has been extensively characterized across multiple databases. It serves as a vital material for exploring the interplay between transition metal oxidation states and catalytic efficiency in oxygen-evolving environments.
Key Properties
Cross-validated computational properties for Yttrium manganite, 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 YMnO3. 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 YMnO3, 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. |
|---|---|---|---|---|---|
| P63cm (No. 185) | hexagonal | 1.60 | 0.0000 | -9.130 | 5.12 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -2.888 | — |
| — | — | 0.00 | 0.0000 | -2.959 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0093 | -2.879 | — |
| — | — | 0.00 | 0.0190 | -2.940 | — |
| P63/mmc (No. 194) | hexagonal | 0.04 | 0.0195 | -9.111 | 5.09 |
| Pnma (No. 62) | orthorhombic | 1.51 | 0.0231 | -9.107 | 5.41 |
| — | — | 0.38 | 0.0248 | -2.934 | — |
| — | — | 0.38 | 0.0270 | -2.932 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0375 | -2.850 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0375 | -2.850 | — |
| — | — | 0.00 | 0.0917 | -2.868 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting YMnO3.
Applications
Where Yttrium manganite is used.
Frequently Asked Questions
Common questions about Yttrium manganite, answered from cross-validated data.
What is YMnO3?
YMnO3 is a stable semiconducting oxide material frequently studied for its potential role in oxygen-evolution catalysis and multifunctional electronic applications.
What is YMnO3 used for?
What is the band gap of YMnO3?
Is YMnO3 a metal, semiconductor, or insulator?
Is YMnO3 thermodynamically stable?
What is the crystal structure of YMnO3?
What is the density of YMnO3?
How many polymorphs of YMnO3 are known?
How is YMnO3 synthesized?
What elements does YMnO3 contain?
Where does the data for YMnO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broad class of oxide oxygen-evolution catalysts, YMnO3 offers a distinct structural alternative to the layered perovskite-like structures seen in LiCoO2 or LaMnO3. While many of its siblings like LiNiO2 or LiMn2O4 are primarily optimized for lithium-ion battery electrochemistry, YMnO3 is frequently investigated for its unique magnetic and catalytic properties that differentiate it from the more common nickel-based oxides like NiO.
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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