AsO2
Arsenic dioxide is an inorganic compound composed of arsenic and oxygen. It is primarily studied in the context of fundamental chemical research and atmospheric chemistry.
AsO
Overview
Key Properties
Cross-validated computational properties for AsO2, 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.
0.08–3.38 eV
Range across DFT structures
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.
0.002 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
131
4 databases, 18 space groups
Validation
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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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 | 3.38 | 0.0016 | -6.440 | 4.29 |
| P21/c (No. 14) | monoclinic | 0.08 | 0.1601 | -6.281 | 3.71 |
| P21/m (No. 11) | Monoclinic | — | — | — | 6.20 |
| C2 (No. 5) | Monoclinic | — | — | — | 5.07 |
| C2/c (No. 15) | Monoclinic | — | — | — | 5.29 |
| Cm (No. 8) | Monoclinic | — | — | — | 7.61 |
| P1 (No. 1) | Triclinic | — | — | — | 4.94 |
| P1 (No. 1) | Triclinic | — | — | — | 5.68 |
| Pm (No. 6) | Monoclinic | — | — | — | 6.91 |
| P1 (No. 1) | Triclinic | — | — | — | 5.63 |
| P1 (No. 1) | Triclinic | — | — | — | 5.39 |
| C2/m (No. 12) | Monoclinic | — | — | — | 7.37 |
Uses
Applications
Where AsO2 is used.
Chemical researchAtmospheric science studies
Reference
Frequently Asked Questions
Common questions about AsO2, answered from cross-validated data.
What is AsO2?
Arsenic dioxide is an inorganic compound composed of arsenic and oxygen. It is primarily studied in the context of fundamental chemical research and atmospheric chemistry.
More questions
What is AsO2 used for?
AsO2 is used in chemical research and atmospheric science studies.
What is the band gap of AsO2?
AsO2 has a DFT-computed band gap of 0.08–3.38 eV across 131 reported structures.
Is AsO2 a metal, semiconductor, or insulator?
With a wide band gap up to 3.38 eV it is an insulator / wide-band-gap material.
Is AsO2 thermodynamically stable?
AsO2 has a lowest energy above hull of 0.002 eV/atom (near hull (likely stable)).
What is the crystal structure of AsO2?
The lowest-energy reported polymorph of AsO2 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of AsO2?
The computed density of the ground-state structure of AsO2 is 4.29 g/cm³.
How many polymorphs of AsO2 are known?
131 structures of AsO2 are reported across 4 databases, spanning 18 distinct space groups.
What elements does AsO2 contain?
AsO2 contains As and O (2 elements).
Where does the data for AsO2 come from?
AsO2 data is cross-referenced from materials_project, mpaloe, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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