AsSe
AsSe is a thermodynamically stable semiconducting compound formed from arsenic and selenium.
About AsSe
AsSe is a binary inorganic compound composed of arsenic and selenium. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of these elements that maintains structural integrity under standard conditions.
This material exhibits semiconducting electronic properties, making it a subject of interest for fundamental studies in solid-state physics. With a significant number of reported structures across major databases, it serves as a versatile model for understanding bonding and structural polymorphism in chalcogenide systems.
Key Properties
Cross-validated computational properties for AsSe, 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.
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 AsSe. 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 AsSe, 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 | 1.37 | 0.0000 | -14.629 | 4.36 |
| — | — | 1.17 | 0.0027 | -0.095 | — |
| P21/c (No. 14) | monoclinic | 1.08 | 0.0925 | -0.072 | — |
| P1 (No. 1) | triclinic | 0.02 | 0.1442 | -0.021 | — |
| — | — | 0.00 | 0.2074 | 0.110 | — |
| — | — | 0.00 | 0.2093 | 0.112 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.2401 | 0.075 | — |
| — | — | 0.00 | 0.2902 | 0.193 | — |
| — | — | 0.00 | 0.3102 | 0.213 | — |
| — | — | 0.00 | 0.3526 | 0.255 | — |
| — | — | 0.00 | 0.4581 | 0.361 | — |
| — | — | 0.00 | 0.5043 | 0.407 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting AsSe.
Applications
Where AsSe is used.
Frequently Asked Questions
Common questions about AsSe, answered from cross-validated data.
What is AsSe?
AsSe is a thermodynamically stable semiconducting compound formed from arsenic and selenium.
What is AsSe used for?
What is the band gap of AsSe?
Is AsSe a metal, semiconductor, or insulator?
Is AsSe thermodynamically stable?
What is the crystal structure of AsSe?
What is the density of AsSe?
How many polymorphs of AsSe are known?
How is AsSe synthesized?
What elements does AsSe contain?
Where does the data for AsSe come from?
How It Compares
As a standalone binary system in this context, AsSe serves as a primary reference point for exploring the interplay between arsenic and selenium. Its position on the convex hull highlights its importance as a stable baseline for researchers investigating the broader landscape of arsenic-chalcogenide materials.
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.
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