AsO3
AsO3 is a semiconducting arsenic oxide that exists as a metastable phase with a wide variety of documented structural arrangements.
About AsO3
AsO3 is a semiconducting binary oxide composed of arsenic and oxygen. Due to its position above the thermodynamic hull, it is considered a metastable phase that requires specific synthetic conditions to stabilize, making it a subject of interest for fundamental structural studies.
Despite its instability, the compound is highly data-rich, with numerous reported structures documented across various databases. This extensive structural cataloging allows researchers to investigate the diverse bonding environments possible within the arsenic-oxygen system.
Key Properties
Cross-validated computational properties for AsO3, aggregated across 4 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 AsO3. 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 AsO3, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.00 | 0.5115 | -0.456 | — |
| — | — | 0.00 | 1.4480 | 0.261 | — |
| — | — | 0.00 | 1.5506 | 0.363 | — |
| — | — | 0.00 | 1.6144 | 0.427 | — |
| — | — | 0.00 | 1.7529 | 0.566 | — |
| Fd-3m (No. 227) | cubic | 0.15 | 3.1679 | -3.073 | 0.12 |
| P21 (No. 4) | monoclinic | — | — | — | 4.90 |
| P-1 (No. 2) | triclinic | — | — | — | 6.83 |
| P-1 (No. 2) | triclinic | — | — | — | 5.21 |
| P-1 (No. 2) | triclinic | — | — | — | 4.44 |
| P1 (No. 1) | triclinic | — | — | — | 4.36 |
| Pm (No. 6) | monoclinic | — | — | — | 4.33 |
Applications
Where AsO3 is used.
Frequently Asked Questions
Common questions about AsO3, answered from cross-validated data.
What is AsO3?
AsO3 is a semiconducting arsenic oxide that exists as a metastable phase with a wide variety of documented structural arrangements.
What is AsO3 used for?
What is the band gap of AsO3?
Is AsO3 a metal, semiconductor, or insulator?
Is AsO3 thermodynamically stable?
What is the crystal structure of AsO3?
What is the density of AsO3?
How many polymorphs of AsO3 are known?
What elements does AsO3 contain?
Where does the data for AsO3 come from?
How It Compares
As a standalone binary oxide in this context, AsO3 serves as a critical reference point for understanding the structural landscape of arsenic-based semiconductors, illustrating the complex energy surface that governs phase formation in this chemical family.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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