Mn2As2O7
Mn2As2O7 is a thermodynamically stable, semiconducting manganese arsenate oxide utilized in materials science research for its potential as an oxygen-evolution catalyst.
About Mn2As2O7
Mn2As2O7 is a semiconducting oxide that sits on the convex hull, indicating significant thermodynamic stability. As a member of the broader class of oxygen-evolution catalysts, it serves as a subject of interest for researchers investigating stable inorganic frameworks for electrochemical processes. Its structural complexity is highlighted by its presence in multiple reported crystallographic databases. This compound represents a distinct chemical environment within the manganese-arsenic-oxygen system, offering a robust platform for studying catalytic behavior in oxide materials. Its electronic character makes it a compelling candidate for fundamental research into charge transport and surface reactivity in complex oxides.
Key Properties
Cross-validated computational properties for Mn2As2O7, 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 Mn2As2O7. 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 Mn2As2O7, 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. |
|---|---|---|---|---|---|
| — | — | 1.47 | 0.0000 | -1.803 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.0000 | -7.565 | 4.44 |
| C2 (No. 5) | monoclinic | 0.99 | 0.0012 | -7.564 | 4.44 |
| P1 (No. 1) | triclinic | 0.00 | 0.1862 | -1.375 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1895 | -1.372 | — |
| C2/m (No. 12) | monoclinic | 1.24 | 0.4589 | -7.106 | 4.74 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.46 |
| C2 (No. 5) | monoclinic | — | — | — | 4.38 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.60 |
| C2 (No. 5) | monoclinic | — | — | — | 4.23 |
| C2 (No. 5) | monoclinic | — | — | — | 4.60 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.37 |
Applications
Where Mn2As2O7 is used.
Frequently Asked Questions
Common questions about Mn2As2O7, answered from cross-validated data.
What is Mn2As2O7?
Mn2As2O7 is a thermodynamically stable, semiconducting manganese arsenate oxide utilized in materials science research for its potential as an oxygen-evolution catalyst.
What is Mn2As2O7 used for?
What is the band gap of Mn2As2O7?
Is Mn2As2O7 a metal, semiconductor, or insulator?
Is Mn2As2O7 thermodynamically stable?
What is the crystal structure of Mn2As2O7?
How many polymorphs of Mn2As2O7 are known?
What elements does Mn2As2O7 contain?
Where does the data for Mn2As2O7 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the widely utilized transition metal oxide catalysts such as LiMn2O4 or LaMnO3, which are frequently studied for their intercalation properties or magnetic behavior, Mn2As2O7 offers a unique structural motif involving arsenate groups. While compounds like NiO and LaNiO3 are classic benchmarks for oxygen-evolution activity, Mn2As2O7 provides a structurally distinct alternative that expands the chemical space available for exploring catalytic performance in stable oxide systems.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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