AsCl3
Arsenic trichloride · Arsenous chloride, Butter of arsenic
Arsenic trichloride is a stable, insulating inorganic chemical compound widely used as a precursor in the synthesis of organoarsenic materials and electronic components.
About Arsenic trichloride
Arsenic trichloride is a thermodynamically stable inorganic compound characterized by its insulating electronic nature. It serves as a vital chemical intermediate, owing to its reactivity and ability to facilitate the introduction of arsenic into various molecular frameworks.
As a highly studied substance with numerous documented structural configurations, it remains a cornerstone in specialized chemical manufacturing. Its utility is defined by its role as a precursor in the production of organoarsenic compounds and its applications in the semiconductor industry.
Key Properties
Cross-validated computational properties for Arsenic trichloride, aggregated across 6 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 AsCl3. 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 AsCl3, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 4.00 | 0.0000 | -3.729 | 2.49 |
| — | — | 3.81 | 0.0000 | -0.991 | — |
| P212121 (No. 19) | orthorhombic | 3.69 | 0.0000 | -0.697 | — |
| — | — | 3.84 | 0.0104 | -0.980 | — |
| — | — | 3.90 | 0.0131 | -0.978 | — |
| — | — | 3.59 | 0.0303 | -0.960 | — |
| — | — | 1.16 | 0.1715 | -0.819 | — |
| — | — | 2.78 | 0.2175 | -0.773 | — |
| — | — | 2.28 | 0.3293 | -0.661 | — |
| P-62m (No. 189) | hexagonal | 0.12 | 0.4348 | -0.262 | — |
| Cm (No. 8) | monoclinic | 0.00 | 0.6719 | -0.025 | — |
| — | — | 0.00 | 1.0097 | 0.019 | — |
Applications
Where Arsenic trichloride is used.
Frequently Asked Questions
Common questions about Arsenic trichloride, answered from cross-validated data.
What is AsCl3?
Arsenic trichloride is a stable, insulating inorganic chemical compound widely used as a precursor in the synthesis of organoarsenic materials and electronic components.
What is AsCl3 used for?
What is the band gap of AsCl3?
Is AsCl3 a metal, semiconductor, or insulator?
Is AsCl3 thermodynamically stable?
What is the crystal structure of AsCl3?
What is the density of AsCl3?
How many polymorphs of AsCl3 are known?
What elements does AsCl3 contain?
Where does the data for AsCl3 come from?
How It Compares
As a standalone compound in this context, arsenic trichloride represents a fundamental example of a stable, insulating arsenic-based halide, serving as a primary reference point for understanding the synthesis and chemical behavior of similar pnictogen-halogen systems.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
Analyze AsCl3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →