Al5CuS8
Al5CuS8 is a stable, semiconducting ternary sulfide material.
About Al5CuS8
Al5CuS8 is a complex ternary sulfide that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement within the aluminum-copper-sulfur system.
Its structural integrity makes it an intriguing subject for materials characterization. With multiple reported structures across various databases, this compound serves as a valuable case study for understanding the stability and electronic properties of copper-aluminum sulfides.
Key Properties
Cross-validated computational properties for Al5CuS8, aggregated across 3 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 Al5CuS8. 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 Al5CuS8, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 1.58 | 0.0000 | -1.160 | — |
| F-43m (No. 216) | cubic | 1.58 | 0.0000 | -1.160 | — |
| F-43m (No. 216) | cubic | 1.42 | 0.0000 | -8.937 | 3.07 |
| F-43m (No. 216) | cubic | — | — | — | 3.07 |
| F-43m (No. 216) | cubic | — | — | — | 3.10 |
| F-43m (No. 216) | cubic | — | — | — | 3.01 |
Applications
Where Al5CuS8 is used.
Frequently Asked Questions
Common questions about Al5CuS8, answered from cross-validated data.
What is Al5CuS8?
Al5CuS8 is a stable, semiconducting ternary sulfide material.
What is Al5CuS8 used for?
What is the band gap of Al5CuS8?
Is Al5CuS8 a metal, semiconductor, or insulator?
Is Al5CuS8 thermodynamically stable?
What is the crystal structure of Al5CuS8?
How many polymorphs of Al5CuS8 are known?
What elements does Al5CuS8 contain?
Where does the data for Al5CuS8 come from?
How It Compares
As a member of the ternary sulfide family, Al5CuS8 stands out for its thermodynamic stability, which distinguishes it from more metastable or transient phases often encountered in complex chalcogenide synthesis.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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