As2Se3
arsenic triselenide · arsenic(III) selenide
Arsenic triselenide is a stable semiconducting material known for its extensive use in infrared optical components and photonics.
About arsenic triselenide
Arsenic triselenide is a thermodynamically stable chalcogenide compound that exhibits distinct semiconducting properties. Its structural versatility is highlighted by a rich array of reported configurations across various materials databases, reflecting its significance in solid-state chemistry.
This material is primarily valued for its transparency in the infrared spectrum, making it a critical component in optical technologies. Its ability to be processed as a glass allows for the fabrication of complex optical elements that are essential for advanced sensing and telecommunications.
Key Properties
Cross-validated computational properties for arsenic triselenide, aggregated across 7 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 As2Se3. 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 As2Se3, 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 | 1.44 | 0.0000 | -14.609 | 4.57 |
| — | — | 0.66 | 0.0000 | -0.117 | — |
| C2/m (No. 12) | monoclinic | 0.58 | 0.0000 | -0.139 | — |
| — | — | 1.19 | 0.0015 | -0.115 | — |
| — | — | 1.19 | 0.0017 | -0.115 | — |
| C2/m (No. 12) | monoclinic | 0.60 | 0.0273 | -14.582 | 5.04 |
| P21/c (No. 14) | monoclinic | 1.14 | 0.0331 | -0.106 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.39 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.95 |
| P-1 (No. 2) | triclinic | — | — | — | 5.69 |
| P-1 (No. 2) | triclinic | — | — | — | 3.83 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.00 |
Applications
Where arsenic triselenide is used.
Frequently Asked Questions
Common questions about arsenic triselenide, answered from cross-validated data.
What is As2Se3?
Arsenic triselenide is a stable semiconducting material known for its extensive use in infrared optical components and photonics.
What is As2Se3 used for?
What is the band gap of As2Se3?
Is As2Se3 a metal, semiconductor, or insulator?
Is As2Se3 thermodynamically stable?
What is the crystal structure of As2Se3?
What is the density of As2Se3?
How many polymorphs of As2Se3 are known?
What elements does As2Se3 contain?
Where does the data for As2Se3 come from?
How It Compares
As a prominent member of the arsenic-selenium system, this compound serves as a foundational material for understanding the behavior of amorphous and crystalline chalcogenides. It is widely regarded as one of the most studied and technologically relevant materials in its class, setting the benchmark for performance in infrared optics.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
Analyze As2Se3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →