AsCuSe2
AsCuSe2 is a semiconducting ternary compound of arsenic, copper, and selenium that demonstrates high structural complexity.
About AsCuSe2
AsCuSe2 is a ternary semiconducting material composed of arsenic, copper, and selenium. Its electronic properties make it a subject of interest for researchers exploring chalcogenide-based semiconductors and their potential roles in optoelectronic applications. While it exhibits significant structural complexity with numerous reported configurations, it is characterized as being thermodynamically above the hull. This suggests that while it can be synthesized in various forms, it remains a metastable phase that requires specific conditions for formation.
Key Properties
Cross-validated computational properties for AsCuSe2, 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.
Reported Structures
Lowest-energy structures reported for AsCuSe2, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 0.32 | 0.1090 | -13.608 | 5.03 |
| P-4m2 (No. 115) | tetragonal | 0.00 | 0.1159 | -13.601 | 4.93 |
| I-42d (No. 122) | tetragonal | 0.00 | 0.1353 | -13.582 | 4.93 |
| R3m (No. 160) | — | 0.31 | — | — | — |
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| — | — | — | — | — | 6.69 |
Applications
Where AsCuSe2 is used.
Frequently Asked Questions
Common questions about AsCuSe2, answered from cross-validated data.
What is AsCuSe2?
AsCuSe2 is a semiconducting ternary compound of arsenic, copper, and selenium that demonstrates high structural complexity.
What is AsCuSe2 used for?
What is the band gap of AsCuSe2?
Is AsCuSe2 a metal, semiconductor, or insulator?
Is AsCuSe2 thermodynamically stable?
What is the crystal structure of AsCuSe2?
What is the density of AsCuSe2?
How many polymorphs of AsCuSe2 are known?
What elements does AsCuSe2 contain?
Where does the data for AsCuSe2 come from?
How It Compares
As a unique ternary chalcogenide, AsCuSe2 occupies a distinct niche in materials research. Without direct siblings in this specific classification, it serves as a representative example of how copper-arsenic-selenium systems can manifest diverse structural arrangements despite their inherent thermodynamic instability.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- alexandria — Data from alexandria.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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