MnVO3
MnVO3 is a metastable semiconducting oxide utilized in research for its potential as an oxygen-evolution catalyst.
About MnVO3
MnVO3 is a semiconducting oxide that functions within the class of oxygen-evolution catalysts. Its electronic structure and metastable nature make it a subject of interest for researchers seeking to optimize catalytic performance in electrochemical environments.
This material is primarily studied for its potential role in water-splitting technologies and related energy storage applications. By leveraging its unique transition metal configuration, it serves as a platform for exploring surface reactivity and charge transfer processes in catalytic oxide systems.
Key Properties
Cross-validated computational properties for MnVO3, 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 MnVO3. 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 MnVO3, 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. |
|---|---|---|---|---|---|
| — | — | 1.88 | 0.0000 | -2.401 | — |
| — | — | 0.59 | 0.0348 | -2.366 | — |
| Pnma (No. 62) | orthorhombic | 0.32 | 0.0418 | -8.903 | 4.87 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0447 | -2.095 | — |
| — | — | 0.74 | 0.0556 | -2.345 | — |
| — | — | 0.00 | 0.0704 | -2.330 | — |
| — | — | 0.00 | 0.1381 | -2.262 | — |
| — | — | 1.02 | 0.2222 | -2.178 | — |
| — | — | 1.44 | 0.2478 | -2.153 | — |
| — | — | 0.00 | 0.3679 | -2.033 | — |
| — | — | 0.00 | 0.8683 | -1.532 | — |
| — | — | 0.00 | 0.8795 | -1.521 | — |
Applications
Where MnVO3 is used.
Frequently Asked Questions
Common questions about MnVO3, answered from cross-validated data.
What is MnVO3?
MnVO3 is a metastable semiconducting oxide utilized in research for its potential as an oxygen-evolution catalyst.
What is MnVO3 used for?
What is the band gap of MnVO3?
Is MnVO3 a metal, semiconductor, or insulator?
Is MnVO3 thermodynamically stable?
What is the crystal structure of MnVO3?
What is the density of MnVO3?
How many polymorphs of MnVO3 are known?
What elements does MnVO3 contain?
Where does the data for MnVO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxide catalysts, MnVO3 occupies a distinct niche compared to more conventional materials like LaMnO3 or LiCoO2. While many of its siblings are highly stable, well-characterized perovskites or layered oxides, MnVO3 is distinguished by its metastable state, offering a different pathway for structural and catalytic optimization in specialized electrochemical applications.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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