MnMoO4
manganese molybdate
MnMoO4 is a stable semiconducting manganese molybdate oxide utilized primarily as a catalyst for oxygen-evolution reactions.
About manganese molybdate
Manganese molybdate 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 electrochemical applications where structural integrity under operating conditions is paramount.
With multiple reported structural variations, this compound offers a versatile platform for exploring catalytic activity. Its electronic character facilitates charge transfer processes, which are essential for the efficient splitting of water and other related electrochemical energy conversion reactions.
Key Properties
Cross-validated computational properties for manganese molybdate, aggregated across 5 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 MnMoO4. 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 MnMoO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.24 | 0.0000 | -2.282 | — |
| P2/c (No. 13) | monoclinic | 1.41 | 0.0000 | -8.717 | 5.30 |
| C2/m (No. 12) | monoclinic | 0.91 | 0.0169 | -8.700 | 4.22 |
| — | — | 2.23 | 0.0223 | -2.260 | — |
| P2 (No. 3) | monoclinic | 1.10 | 0.0321 | -8.685 | 5.09 |
| — | — | 1.26 | 0.0335 | -2.249 | — |
| — | — | 2.13 | 0.0651 | -2.217 | — |
| — | — | 1.21 | 0.0820 | -2.200 | — |
| P2/c (No. 13) | monoclinic | 0.00 | 0.0831 | -1.897 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 4.43 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.18 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.08 |
Applications
Where manganese molybdate is used.
Frequently Asked Questions
Common questions about manganese molybdate, answered from cross-validated data.
What is MnMoO4?
MnMoO4 is a stable semiconducting manganese molybdate oxide utilized primarily as a catalyst for oxygen-evolution reactions.
What is MnMoO4 used for?
What is the band gap of MnMoO4?
Is MnMoO4 a metal, semiconductor, or insulator?
Is MnMoO4 thermodynamically stable?
What is the crystal structure of MnMoO4?
What is the density of MnMoO4?
How many polymorphs of MnMoO4 are known?
What elements does MnMoO4 contain?
Where does the data for MnMoO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the lithiated transition metal oxides such as LiCoO2 or LiMn2O4 that are primarily optimized for battery intercalation, MnMoO4 is specifically categorized for its catalytic potential in oxygen-evolution reactions. While materials like LaMnO3 are frequently studied for their perovskite-based catalytic surfaces, MnMoO4 provides a distinct molybdate-based framework that offers different active site geometries for surface-mediated redox processes.
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.
- 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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