Al5CuSe8
Al5CuSe8 is a metastable semiconducting material composed of aluminum, copper, and selenium.
About Al5CuSe8
Al5CuSe8 is a complex ternary selenide that exhibits semiconducting electronic behavior. As a metastable phase, it represents a unique arrangement of aluminum, copper, and selenium atoms that requires specific synthesis conditions to stabilize.
This compound is of significant interest to researchers studying phase stability and electronic properties in chalcogenide systems. Its existence across multiple structural configurations highlights the structural diversity inherent in this specific elemental combination.
Key Properties
Cross-validated computational properties for Al5CuSe8, 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 Al5CuSe8. 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 Al5CuSe8, 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 | 0.73 | 0.0213 | -0.835 | — |
| F-43m (No. 216) | cubic | 0.73 | 0.0213 | -0.835 | — |
| F-43m (No. 216) | cubic | 0.50 | 0.0294 | -12.264 | 4.71 |
| F-43m (No. 216) | cubic | — | — | — | 4.60 |
| F-43m (No. 216) | cubic | — | — | — | 4.77 |
| F-43m (No. 216) | cubic | — | — | — | 4.71 |
Frequently Asked Questions
Common questions about Al5CuSe8, answered from cross-validated data.
What is Al5CuSe8?
Al5CuSe8 is a metastable semiconducting material composed of aluminum, copper, and selenium.
What is the band gap of Al5CuSe8?
Is Al5CuSe8 a metal, semiconductor, or insulator?
Is Al5CuSe8 thermodynamically stable?
What is the crystal structure of Al5CuSe8?
How many polymorphs of Al5CuSe8 are known?
What elements does Al5CuSe8 contain?
Where does the data for Al5CuSe8 come from?
How It Compares
As a relatively rare ternary compound, Al5CuSe8 serves as a specialized example of the structural complexity possible within aluminum-copper-selenide systems, standing out for its metastable nature compared to more common, highly stable binary or 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)
- 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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