AsO2
AsO2 is a wide-gap insulating arsenic oxide that is considered thermodynamically stable enough to be synthesized in a laboratory setting.
About AsO2
AsO2 is an insulating arsenic oxide characterized by a wide electronic band gap. Its status as a near-hull material suggests that it is thermodynamically accessible, making it a subject of significant interest for researchers investigating stable binary oxides.
With over a hundred reported structures identified across major databases, this compound is a well-documented subject in structural chemistry. Its potential for synthesis provides a foundation for exploring its unique chemical properties in future electronic or material applications.
Key Properties
Cross-validated computational properties for AsO2, 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 AsO2. 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 AsO2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 3.58 | 0.0000 | -1.182 | — |
| Pnma (No. 62) | orthorhombic | 3.58 | 0.0000 | -1.182 | — |
| Pnma (No. 62) | orthorhombic | 3.38 | 0.0016 | -6.440 | 4.29 |
| — | — | 3.65 | 0.0050 | -1.389 | — |
| — | — | 3.38 | 0.0220 | -1.372 | — |
| P21/c (No. 14) | monoclinic | 0.08 | 0.1601 | -6.281 | 3.71 |
| — | — | 0.33 | 0.1825 | -1.212 | — |
| — | — | 0.00 | 2.3367 | 0.943 | — |
| P1 (No. 1) | triclinic | — | — | — | 5.39 |
| P1 (No. 1) | triclinic | — | — | — | 2.97 |
| P-1 (No. 2) | triclinic | — | — | — | 7.10 |
| P1 (No. 1) | triclinic | — | — | — | 4.71 |
Applications
Where AsO2 is used.
Frequently Asked Questions
Common questions about AsO2, answered from cross-validated data.
What is AsO2?
AsO2 is a wide-gap insulating arsenic oxide that is considered thermodynamically stable enough to be synthesized in a laboratory setting.
What is AsO2 used for?
What is the band gap of AsO2?
Is AsO2 a metal, semiconductor, or insulator?
Is AsO2 thermodynamically stable?
What is the crystal structure of AsO2?
How many polymorphs of AsO2 are known?
What elements does AsO2 contain?
Where does the data for AsO2 come from?
How It Compares
As a standalone entry within its structural class, AsO2 serves as a primary reference point for understanding the phase stability and electronic behavior of arsenic-oxygen systems.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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