As2O5
Arsenic pentoxide · Arsenic(V) oxide
Arsenic pentoxide is a stable, semiconducting oxide of arsenic that acts as a vital precursor in the synthesis of diverse chemical products.
About Arsenic pentoxide
Arsenic pentoxide is a thermodynamically stable inorganic compound composed of arsenic and oxygen. It functions as a semiconducting material, distinguishing it from more common metallic oxides, and is recognized for its structural versatility with numerous documented crystalline forms.
This compound serves as a critical chemical intermediate in various industrial processes. Its stability on the convex hull makes it a reliable precursor for the production of arsenates and other arsenic-based chemical products used in specialized manufacturing sectors.
Key Properties
Cross-validated computational properties for Arsenic pentoxide, 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 As2O5. 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 As2O5, 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. |
|---|---|---|---|---|---|
| — | — | 1.79 | 0.0000 | -1.357 | — |
| P212121 (No. 19) | orthorhombic | 1.73 | 0.0000 | -1.104 | — |
| P212121 (No. 19) | orthorhombic | 1.43 | 0.0000 | -6.426 | 4.44 |
| P41212 (No. 92) | tetragonal | 1.34 | 0.0001 | -6.426 | 4.44 |
| P43212 (No. 96) | tetragonal | 1.37 | 0.0001 | -6.426 | 4.44 |
| P43212 (No. 96) | tetragonal | 1.56 | 0.0005 | -1.104 | — |
| P43212 (No. 96) | tetragonal | 1.56 | 0.0005 | -1.104 | — |
| — | — | 1.49 | 0.0891 | -1.268 | — |
| — | — | 2.08 | 0.1611 | -1.196 | — |
| — | — | 1.77 | 0.1669 | -1.190 | — |
| — | — | 0.00 | 0.3217 | -1.035 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.14 |
Applications
Where Arsenic pentoxide is used.
Frequently Asked Questions
Common questions about Arsenic pentoxide, answered from cross-validated data.
What is As2O5?
Arsenic pentoxide is a stable, semiconducting oxide of arsenic that acts as a vital precursor in the synthesis of diverse chemical products.
What is As2O5 used for?
What is the band gap of As2O5?
Is As2O5 a metal, semiconductor, or insulator?
Is As2O5 thermodynamically stable?
What is the crystal structure of As2O5?
How many polymorphs of As2O5 are known?
What elements does As2O5 contain?
Where does the data for As2O5 come from?
How It Compares
As a stable semiconducting oxide, this compound occupies a unique niche in materials science, serving as a primary reference point for arsenic-based chemical systems where high thermodynamic stability is required for consistent industrial performance.
Data sources & attribution
- 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)
- 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)
- 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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