Co2As2O7
Co2As2O7 is a semiconducting cobalt arsenate oxide being studied for its potential role in electrochemical oxygen-evolution catalysis.
About Co2As2O7
Co2As2O7 is a semiconducting oxide that functions as a candidate material for oxygen-evolution catalysis. Its status as a near-hull stable compound suggests it is a viable target for experimental synthesis and structural characterization within the broader family of transition metal oxides.
This material is of interest to researchers exploring efficient catalysts for electrochemical energy conversion. By leveraging its semiconducting electronic character, scientists aim to optimize charge transfer processes required for water splitting and related catalytic applications.
Key Properties
Cross-validated computational properties for Co2As2O7, 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 Co2As2O7. 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 Co2As2O7, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 1.76 | 0.0159 | -6.859 | 4.64 |
| P1 (No. 1) | triclinic | 1.41 | 0.0174 | -6.857 | 4.89 |
| P1 (No. 1) | triclinic | 1.99 | 0.0193 | -6.856 | 4.67 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0210 | -6.854 | 4.64 |
| Cm (No. 8) | monoclinic | 2.09 | 0.0219 | -6.853 | 4.63 |
| P-1 (No. 2) | triclinic | 1.53 | 0.0322 | -6.843 | 4.69 |
| P-1 (No. 2) | triclinic | 1.33 | 0.0536 | -10.169 | 4.88 |
| Cm (No. 8) | monoclinic | 0.00 | 0.1180 | -1.050 | — |
| Cm (No. 8) | monoclinic | 0.00 | 0.1181 | -1.050 | — |
| — | — | 1.20 | 0.1878 | -1.255 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 4.80 |
| Cm (No. 8) | monoclinic | — | — | — | 4.79 |
Applications
Where Co2As2O7 is used.
Frequently Asked Questions
Common questions about Co2As2O7, answered from cross-validated data.
What is Co2As2O7?
Co2As2O7 is a semiconducting cobalt arsenate oxide being studied for its potential role in electrochemical oxygen-evolution catalysis.
What is Co2As2O7 used for?
What is the band gap of Co2As2O7?
Is Co2As2O7 a metal, semiconductor, or insulator?
Is Co2As2O7 thermodynamically stable?
What is the crystal structure of Co2As2O7?
What is the density of Co2As2O7?
How many polymorphs of Co2As2O7 are known?
What elements does Co2As2O7 contain?
Where does the data for Co2As2O7 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the well-established battery cathode materials such as LiCoO2 or LiMn2O4, Co2As2O7 represents a more specialized exploration within the oxide catalyst class. While compounds like NiO are standard benchmarks for catalytic performance, Co2As2O7 provides a distinct structural framework that distinguishes it from the perovskite-based members like LaNiO3 or BiFeO3.
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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