MnAsO4
MnAsO4 is a semiconducting manganese arsenate oxide being studied for its potential role as an oxygen-evolution catalyst.
About MnAsO4
MnAsO4 is a semiconducting oxide that functions within the class of oxygen-evolution catalysts. Its electronic properties and near-hull thermodynamic stability suggest it is a viable candidate for synthesis and further investigation in electrochemical applications.
As a member of the diverse family of metal-oxide catalysts, this compound contributes to the ongoing search for efficient materials capable of facilitating water-splitting reactions. Its structural diversity, evidenced by numerous reported configurations, highlights its potential utility in catalytic systems.
Key Properties
Cross-validated computational properties for MnAsO4, 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 MnAsO4. 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 MnAsO4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.15 | 0.0080 | -7.425 | 4.49 |
| — | — | 1.24 | 0.0112 | -1.699 | — |
| Pnma (No. 62) | orthorhombic | 0.07 | 0.0355 | -7.398 | 4.01 |
| P21/c (No. 14) | monoclinic | 0.55 | 0.0408 | -1.452 | — |
| P21/c (No. 14) | monoclinic | 0.56 | 0.0502 | -1.443 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0773 | -1.416 | — |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0897 | -1.404 | — |
| I-4 (No. 82) | tetragonal | 1.49 | 0.1787 | -1.315 | — |
| — | — | 0.00 | 0.1843 | -1.526 | — |
| — | — | 0.00 | 0.4873 | -1.223 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 4.20 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.38 |
Applications
Where MnAsO4 is used.
Frequently Asked Questions
Common questions about MnAsO4, answered from cross-validated data.
What is MnAsO4?
MnAsO4 is a semiconducting manganese arsenate oxide being studied for its potential role as an oxygen-evolution catalyst.
What is MnAsO4 used for?
What is the band gap of MnAsO4?
Is MnAsO4 a metal, semiconductor, or insulator?
Is MnAsO4 thermodynamically stable?
What is the crystal structure of MnAsO4?
What is the density of MnAsO4?
How many polymorphs of MnAsO4 are known?
What elements does MnAsO4 contain?
Where does the data for MnAsO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broad category of oxide oxygen-evolution catalysts, MnAsO4 occupies a distinct niche compared to more conventional battery-related oxides like LiCoO2 or LiMn2O4. While materials such as LaMnO3 are widely recognized for their perovskite-based catalytic activity, MnAsO4 offers a unique elemental composition that differentiates it from the transition-metal-heavy frameworks found in NiO or La2NiO4.
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)
- 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)
- 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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