As4Se3
As4Se3 is a semiconducting arsenic selenide that exists in several structural forms and is considered a prime candidate for laboratory synthesis.
About As4Se3
As4Se3 is a binary semiconductor composed of arsenic and selenium. Its structural diversity is highlighted by numerous reported configurations across various databases, indicating a complex landscape for its atomic arrangement.
Because it sits near the thermodynamic hull, the compound is considered a viable target for experimental synthesis. Its electronic character makes it an intriguing subject for investigating the fundamental properties of chalcogenide-based semiconductors.
Key Properties
Cross-validated computational properties for As4Se3, aggregated across 4 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 As4Se3. 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 As4Se3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.62 | 0.0032 | -14.637 | 4.07 |
| Pnma (No. 62) | orthorhombic | 1.23 | 0.1448 | -0.038 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.13 |
| P-1 (No. 2) | triclinic | — | — | — | 5.64 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.81 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.90 |
| P-1 (No. 2) | triclinic | — | — | — | 8.21 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.99 |
| P6/mmm (No. 191) | hexagonal | — | — | -3.547 | 5.31 |
Applications
Where As4Se3 is used.
Frequently Asked Questions
Common questions about As4Se3, answered from cross-validated data.
What is As4Se3?
As4Se3 is a semiconducting arsenic selenide that exists in several structural forms and is considered a prime candidate for laboratory synthesis.
What is As4Se3 used for?
What is the band gap of As4Se3?
Is As4Se3 a metal, semiconductor, or insulator?
Is As4Se3 thermodynamically stable?
What is the crystal structure of As4Se3?
What is the density of As4Se3?
How many polymorphs of As4Se3 are known?
What elements does As4Se3 contain?
Where does the data for As4Se3 come from?
How It Compares
As a standalone entry in this specific compositional space, As4Se3 serves as a foundational example of how arsenic and selenium can organize into multiple stable or metastable phases. Its existence as a near-hull material positions it as a critical reference point for understanding the structural stability limits of similar semiconducting chalcogenides.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
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