AlCuSe2
AlCuSe2 is a stable, semiconducting ternary compound consisting of aluminum, copper, and selenium.
About AlCuSe2
AlCuSe2 is a semiconducting compound composed of aluminum, copper, and selenium. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within its chemical system.
With numerous reported structures across multiple databases, this material is a subject of significant interest for researchers investigating complex ternary chalcogenides. Its electronic character suggests potential utility in specialized optoelectronic or semiconductor device architectures.
Key Properties
Cross-validated computational properties for AlCuSe2, aggregated across 8 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 AlCuSe2. 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 AlCuSe2, 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 | 1.07 | 0.0000 | -0.682 | — |
| I-42d (No. 122) | tetragonal | 1.07 | 0.0000 | -0.682 | — |
| I-42d (No. 122) | tetragonal | 0.89 | 0.0000 | -12.307 | 4.78 |
| — | — | 0.00 | 0.0000 | -0.637 | — |
| — | — | 1.06 | 0.0005 | -0.636 | — |
| P3m1 (No. 156) | trigonal | 0.47 | 0.1253 | -0.557 | — |
| — | — | 0.00 | 0.2986 | -0.338 | — |
| — | — | 0.00 | 0.7709 | 0.134 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.7802 | -11.527 | 6.10 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.7984 | 0.116 | — |
| I-42d (No. 122) | tetragonal | — | — | — | 4.65 |
| I4mm (No. 107) | tetragonal | — | — | — | 5.54 |
Applications
Where AlCuSe2 is used.
Frequently Asked Questions
Common questions about AlCuSe2, answered from cross-validated data.
What is AlCuSe2?
AlCuSe2 is a stable, semiconducting ternary compound consisting of aluminum, copper, and selenium.
What is AlCuSe2 used for?
What is the band gap of AlCuSe2?
Is AlCuSe2 a metal, semiconductor, or insulator?
Is AlCuSe2 thermodynamically stable?
What is the crystal structure of AlCuSe2?
How many polymorphs of AlCuSe2 are known?
What elements does AlCuSe2 contain?
Where does the data for AlCuSe2 come from?
How It Compares
As a distinct ternary chalcogenide, AlCuSe2 serves as a foundational example of stable, semiconducting materials within its compositional family, offering a reliable structural baseline for exploring the electronic properties of copper-based aluminum selenides.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (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)
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