AlCl4Cu
AlCl4Cu is a thermodynamically stable semiconducting compound composed of aluminum, chlorine, and copper.
About AlCl4Cu
AlCl4Cu is a semiconducting inorganic compound that occupies a stable position on the thermodynamic convex hull. Its unique composition of aluminum, chlorine, and copper points to a complex electronic structure that is of significant interest for fundamental research into halide-based materials.
This material is characterized by its structural diversity, with multiple reported configurations across various databases. As a stable phase, it serves as a valuable subject for investigating the interplay between transition metals and main-group halides in solid-state systems.
Key Properties
Cross-validated computational properties for AlCl4Cu, 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 AlCl4Cu. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for AlCl4Cu, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for AlCl4Cu, 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. |
|---|---|---|---|---|---|
| P-42c (No. 112) | tetragonal | 2.50 | 0.0000 | -4.117 | 2.62 |
| Pna21 (No. 33) | orthorhombic | 3.14 | 0.0016 | -4.115 | 2.57 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 2.57 |
| P-42c (No. 112) | tetragonal | — | — | — | — |
Frequently Asked Questions
Common questions about AlCl4Cu, answered from cross-validated data.
What is AlCl4Cu?
AlCl4Cu is a thermodynamically stable semiconducting compound composed of aluminum, chlorine, and copper.
What is the band gap of AlCl4Cu?
Is AlCl4Cu a metal, semiconductor, or insulator?
Is AlCl4Cu thermodynamically stable?
What is the crystal structure of AlCl4Cu?
What is the density of AlCl4Cu?
How many polymorphs of AlCl4Cu are known?
What elements does AlCl4Cu contain?
Where does the data for AlCl4Cu come from?
How It Compares
As a distinct semiconducting halide, AlCl4Cu represents a specialized phase within its chemical family. While it lacks direct structural siblings in this context, its stability and electronic nature position it as a noteworthy reference point for researchers studying the broader landscape of copper-aluminum-chlorine ternary systems.
Data sources & attribution
- 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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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