AsBr3
Arsenic tribromide · Arsenic(III) bromide
Arsenic tribromide is a thermodynamically stable, insulating inorganic compound often used as a chemical reagent.
About Arsenic tribromide
Arsenic tribromide is a distinct inorganic compound characterized by its insulating electronic nature and high thermodynamic stability. It exists as a well-defined molecular species that maintains structural integrity under standard conditions, making it a reliable subject for chemical investigation.
Due to its specific bonding characteristics, this compound serves as a valuable reagent in various synthetic pathways. Its stability on the convex hull underscores its significance as a representative member of arsenic-based halides, which are frequently utilized in specialized chemical manufacturing and research.
Key Properties
Cross-validated computational properties for Arsenic tribromide, 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 AsBr3. 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 AsBr3, 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 | 3.14 | 0.0000 | -3.256 | 3.73 |
| P212121 (No. 19) | orthorhombic | 2.85 | 0.0000 | -0.432 | — |
| — | — | 2.83 | 0.0000 | -0.698 | — |
| — | — | 2.95 | 0.0165 | -0.681 | — |
| — | — | 2.99 | 0.0226 | -0.675 | — |
| — | — | 2.97 | 0.0259 | -0.672 | — |
| — | — | 2.46 | 0.0291 | -0.669 | — |
| — | — | 2.07 | 0.1985 | -0.499 | — |
| — | — | 1.32 | 0.2661 | -0.432 | — |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.4598 | 0.028 | — |
| — | — | 0.00 | 0.9071 | 0.209 | — |
| — | — | 0.00 | 0.9094 | 0.211 | — |
Applications
Where Arsenic tribromide is used.
Frequently Asked Questions
Common questions about Arsenic tribromide, answered from cross-validated data.
What is AsBr3?
Arsenic tribromide is a thermodynamically stable, insulating inorganic compound often used as a chemical reagent.
What is AsBr3 used for?
What is the band gap of AsBr3?
Is AsBr3 a metal, semiconductor, or insulator?
Is AsBr3 thermodynamically stable?
What is the crystal structure of AsBr3?
What is the density of AsBr3?
How many polymorphs of AsBr3 are known?
What elements does AsBr3 contain?
Where does the data for AsBr3 come from?
How It Compares
As a stable, wide-gap insulating halide, this compound occupies a foundational role in the study of arsenic-based inorganic materials. It serves as a primary reference point for understanding the structural and electronic behavior of trivalent pnictogen halides.
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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- 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)
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