As2O3
Arsenic trioxide · Arsenous oxide, Arsenic(III) oxide, White arsenic
Arsenic trioxide is an inorganic compound that serves as a primary precursor for many other arsenic-based substances. It is historically significant in industrial processes and has been utilized in specialized medical treatments.
AsO
Overview
Key Properties
Cross-validated computational properties for Arsenic trioxide, 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.
1.45–4.03 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.
0.000 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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
115
5 databases, 10 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of As2O3. 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 As2O3, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 4.03 | 0.0000 | -6.463 | 4.12 |
| P21/c (No. 14) | monoclinic | 3.63 | 0.0017 | -6.462 | 3.90 |
| P21/c (No. 14) | monoclinic | 3.62 | 0.0022 | -6.461 | 3.94 |
| Fd-3m (No. 227) | cubic | 4.02 | 0.0026 | -6.461 | 3.79 |
| P21 (No. 4) | monoclinic | 3.75 | 0.0061 | -6.457 | 3.94 |
| P21/c (No. 14) | monoclinic | 3.38 | 0.0078 | -6.455 | 3.63 |
| P21 (No. 4) | monoclinic | 3.45 | 0.0216 | -6.442 | 3.75 |
| P42/n (No. 86) | tetragonal | 3.63 | 0.0300 | -6.433 | 3.50 |
| Pccn (No. 56) | orthorhombic | 3.05 | 0.0745 | -6.389 | 2.53 |
| P21/c (No. 14) | monoclinic | 1.45 | 1.1505 | -5.313 | 2.41 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.73 |
| No. 0 | unknown | — | — | — | 1.07 |
Uses
Applications
Where Arsenic trioxide is used.
Glass manufacturingWood preservationSemiconductor productionPharmaceutical applicationsMetal refining
Reference
Frequently Asked Questions
Common questions about Arsenic trioxide, answered from cross-validated data.
What is As2O3?
Arsenic trioxide is an inorganic compound that serves as a primary precursor for many other arsenic-based substances. It is historically significant in industrial processes and has been utilized in specialized medical treatments.
More questions
What is As2O3 used for?
Arsenic trioxide (As2O3) is used in glass manufacturing, wood preservation, semiconductor production, pharmaceutical applications, and metal refining.
What is the band gap of As2O3?
Arsenic trioxide (As2O3) has a DFT-computed band gap of 1.45–4.03 eV across 115 reported structures.
Is As2O3 a metal, semiconductor, or insulator?
With a wide band gap up to 4.03 eV it is an insulator / wide-band-gap material.
Is As2O3 thermodynamically stable?
Yes — Arsenic trioxide (As2O3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of As2O3?
The lowest-energy reported polymorph of Arsenic trioxide (As2O3) is monoclinic symmetry, space group P21/c (No. 14).
What is the density of As2O3?
The computed density of the ground-state structure of Arsenic trioxide (As2O3) is 4.12 g/cm³.
How many polymorphs of As2O3 are known?
115 structures of As2O3 are reported across 5 databases, spanning 10 distinct space groups.
What elements does As2O3 contain?
Arsenic trioxide (As2O3) contains As and O (2 elements).
Where does the data for As2O3 come from?
As2O3 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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