AsCoO3
AsCoO3 is a stable, semiconducting oxide material investigated for its role in oxygen-evolution catalytic processes.
About AsCoO3
AsCoO3 is a thermodynamically stable oxide that functions as a semiconductor. Its structural configuration within the oxygen-evolution catalyst class makes it a subject of interest for researchers seeking efficient materials for water-splitting applications and electrochemical processes.
This compound represents a distinct member of the oxide family, characterized by its position on the convex hull. Its electronic properties suggest potential utility in developing advanced catalytic surfaces that facilitate oxygen production in sustainable energy systems.
Key Properties
Cross-validated computational properties for AsCoO3, 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 AsCoO3. 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 AsCoO3, 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-31m (No. 162) | trigonal | 2.07 | 0.0000 | -6.750 | 6.12 |
| No. 0 | unknown | — | — | — | 0.83 |
| Pm-3m (No. 221) | — | — | — | — | — |
Applications
Where AsCoO3 is used.
Frequently Asked Questions
Common questions about AsCoO3, answered from cross-validated data.
What is AsCoO3?
AsCoO3 is a stable, semiconducting oxide material investigated for its role in oxygen-evolution catalytic processes.
What is AsCoO3 used for?
What is the band gap of AsCoO3?
Is AsCoO3 a metal, semiconductor, or insulator?
Is AsCoO3 thermodynamically stable?
What is the crystal structure of AsCoO3?
What is the density of AsCoO3?
How many polymorphs of AsCoO3 are known?
What elements does AsCoO3 contain?
Where does the data for AsCoO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Compared to well-known oxygen-evolution catalysts like LiCoO2 and LaMnO3, AsCoO3 occupies a unique niche due to its specific arsenic-cobalt-oxygen chemistry. While materials like NiO and LaNiO3 are frequently utilized for their metallic or highly conductive behavior, AsCoO3 provides a semiconducting alternative that broadens the design space for catalytic electrodes.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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