AlCl4Cu
Copper(I) tetrachloroaluminate
This inorganic compound is a complex salt formed from copper and aluminum chlorides. It is primarily utilized as a specialized catalyst or reagent in chemical synthesis and industrial gas separation processes.
AlClCu
Overview
Key Properties
Cross-validated computational properties for AlCl4Cu, aggregated across 4 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.
2.53 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
4 databases, 3 space groups
Validation
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.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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 | 2.51 | 0.0000 | -8.351 | 2.62 |
| Pna21 (No. 33) | orthorhombic | 2.53 | 0.0016 | -8.349 | 2.57 |
| P-42c (No. 112) | — | — | — | — | — |
| — | — | — | — | — | 2.35 |
| No. 0 | unknown | — | — | — | 0.65 |
| No. 0 | unknown | — | — | — | 0.64 |
Uses
Applications
Where AlCl4Cu is used.
Catalysis in organic synthesisGas separation processesChemical research
Reference
Frequently Asked Questions
Common questions about AlCl4Cu, answered from cross-validated data.
What is AlCl4Cu?
This inorganic compound is a complex salt formed from copper and aluminum chlorides. It is primarily utilized as a specialized catalyst or reagent in chemical synthesis and industrial gas separation processes.
More questions
What is AlCl4Cu used for?
AlCl4Cu is used in catalysis in organic synthesis, gas separation processes, and chemical research.
What is the band gap of AlCl4Cu?
AlCl4Cu has a DFT-computed band gap of 2.53 eV across 6 reported structures.
Is AlCl4Cu a metal, semiconductor, or insulator?
With a band gap up to 2.53 eV it is a semiconductor.
Is AlCl4Cu thermodynamically stable?
Yes — AlCl4Cu sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of AlCl4Cu?
The lowest-energy reported polymorph of AlCl4Cu is tetragonal symmetry, space group P-42c (No. 112).
What is the density of AlCl4Cu?
The computed density of the ground-state structure of AlCl4Cu is 2.62 g/cm³.
How many polymorphs of AlCl4Cu are known?
6 structures of AlCl4Cu are reported across 4 databases, spanning 3 distinct space groups.
What elements does AlCl4Cu contain?
AlCl4Cu contains Al, Cl, and Cu (3 elements).
Where does the data for AlCl4Cu come from?
AlCl4Cu data is cross-referenced from materials_project, nomad, omat24, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
Analyze AlCl4Cu in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →