AlCu3
This intermetallic compound is a specific phase within the aluminum-copper alloy system. It is primarily studied for its structural characteristics and its role in the precipitation hardening processes of various aluminum alloys.
AlCu
Overview
Key Properties
Cross-validated computational properties for AlCu3, aggregated across 5 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.
Metallic / not reported
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)
4 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
33
5 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for AlCu3, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.0000 | -10.020 | 7.52 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0025 | -10.018 | 7.52 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0085 | -10.012 | 7.51 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0211 | -9.999 | 7.50 |
| Pmmm (No. 47) | — | — | — | — | — |
| — | — | — | — | — | 7.05 |
| Fm-3m (No. 225) | — | — | — | — | — |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 7.52 |
| Pm (No. 6) | Monoclinic | — | — | — | 3.73 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.75 |
| Pm-3m (No. 221) | Cubic | — | — | — | 7.30 |
| Pm-3m (No. 221) | Cubic | — | — | — | 7.50 |
Uses
Applications
Where AlCu3 is used.
Metallurgical researchStudy of alloy phase transformationsMaterial science characterization
Reference
Frequently Asked Questions
Common questions about AlCu3, answered from cross-validated data.
What is AlCu3?
This intermetallic compound is a specific phase within the aluminum-copper alloy system. It is primarily studied for its structural characteristics and its role in the precipitation hardening processes of various aluminum alloys.
More questions
What is AlCu3 used for?
AlCu3 is used in metallurgical research, study of alloy phase transformations, and material science characterization.
What is the band gap of AlCu3?
AlCu3 is computed to be metallic (no band gap) in the reported DFT structures.
Is AlCu3 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is AlCu3 thermodynamically stable?
Yes — AlCu3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of AlCu3?
The lowest-energy reported polymorph of AlCu3 is orthorhombic symmetry, space group Pmmn (No. 59).
What is the density of AlCu3?
The computed density of the ground-state structure of AlCu3 is 7.52 g/cm³.
How many polymorphs of AlCu3 are known?
33 structures of AlCu3 are reported across 5 databases, spanning 7 distinct space groups.
What elements does AlCu3 contain?
AlCu3 contains Al and Cu (2 elements).
Where does the data for AlCu3 come from?
AlCu3 data is cross-referenced from materials_project, jarvis, omat24, nomad, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- mpaloe — Data from mpaloe.
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