AlCuS2
AlCuS2 is a stable semiconducting ternary sulfide material utilized in research for its potential applications in optoelectronics.
About AlCuS2
AlCuS2 is a ternary sulfide material that exhibits semiconducting electronic behavior. As a thermodynamically stable compound residing on the convex hull, it represents a robust phase within the copper-aluminum-sulfur chemical space. Its structural diversity is highlighted by numerous reported configurations across multiple materials databases, reflecting significant interest in its fundamental physical properties. This compound is primarily investigated for its potential utility in optoelectronic applications where its semiconducting nature can be leveraged for light-matter interactions. The stability of its crystal lattice makes it a compelling candidate for researchers exploring new functional materials in the sulfide class.
Key Properties
Cross-validated computational properties for AlCuS2, 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 AlCuS2. 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 AlCuS2, 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. |
|---|---|---|---|---|---|
| I-42d (No. 122) | tetragonal | 1.90 | 0.0000 | -0.943 | — |
| — | — | 1.88 | 0.0000 | -0.960 | — |
| I-42d (No. 122) | tetragonal | 1.70 | 0.0000 | -9.375 | 3.51 |
| — | — | 0.00 | 0.0002 | -0.960 | — |
| I-42d (No. 122) | tetragonal | 1.90 | 0.0003 | -0.943 | — |
| — | — | 1.62 | 0.0140 | -0.946 | — |
| R3m (No. 160) | trigonal | 1.25 | 0.1040 | -9.271 | 3.78 |
| — | — | 1.42 | 0.1049 | -0.856 | — |
| R3m (No. 160) | trigonal | 1.42 | 0.1180 | -0.825 | — |
| — | — | 1.28 | 0.1227 | -0.838 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.8916 | -8.483 | 4.31 |
| — | — | 0.00 | 0.8936 | -0.067 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting AlCuS2.
Applications
Where AlCuS2 is used.
Frequently Asked Questions
Common questions about AlCuS2, answered from cross-validated data.
What is AlCuS2?
AlCuS2 is a stable semiconducting ternary sulfide material utilized in research for its potential applications in optoelectronics.
What is AlCuS2 used for?
What is the band gap of AlCuS2?
Is AlCuS2 a metal, semiconductor, or insulator?
Is AlCuS2 thermodynamically stable?
What is the crystal structure of AlCuS2?
How many polymorphs of AlCuS2 are known?
How is AlCuS2 synthesized?
What elements does AlCuS2 contain?
Where does the data for AlCuS2 come from?
How It Compares
As a stable ternary sulfide, AlCuS2 serves as a foundational example of how copper and aluminum can integrate with sulfur to form reliable semiconducting phases. While it occupies a unique position within its chemical family, it acts as a primary reference point for understanding the structural and electronic trends governing similar ternary chalcogenides.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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.
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