Al2Cu2Ti2
Al2Cu2Ti2 has a DFT band gap of Metallic / not reported across 28 reported structures in 6 space groups; its lowest-energy polymorph is orthorhombic (Amm2 (No. 38)). Cross-validated across 5 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Al2Cu2Ti2, 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.
0.044 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.
Metastable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
28
5 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Al2Cu2Ti2, 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. |
|---|---|---|---|---|---|
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.0437 | -10.501 | 5.19 |
| P63mc (No. 186) | — | — | — | — | — |
| P-6m2 (No. 187) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63mc (No. 186) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P-6m2 (No. 187) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Al2Cu2Ti2, answered from cross-validated data.
What is the band gap of Al2Cu2Ti2?
Al2Cu2Ti2 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Al2Cu2Ti2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Al2Cu2Ti2 thermodynamically stable?
Al2Cu2Ti2 has a lowest energy above hull of 0.044 eV/atom (metastable).
What is the crystal structure of Al2Cu2Ti2?
The lowest-energy reported polymorph of Al2Cu2Ti2 is orthorhombic symmetry, space group Amm2 (No. 38).
What is the density of Al2Cu2Ti2?
The computed density of the ground-state structure of Al2Cu2Ti2 is 5.19 g/cm³.
How many polymorphs of Al2Cu2Ti2 are known?
28 structures of Al2Cu2Ti2 are reported across 5 databases, spanning 6 distinct space groups.
What elements does Al2Cu2Ti2 contain?
Al2Cu2Ti2 contains Al, Cu, and Ti (3 elements).
Where does the data for Al2Cu2Ti2 come from?
Al2Cu2Ti2 data is cross-referenced from materials_project, aflow, nomad, omat24, cod.
Explore
Related Compounds
Other Heusler Alloys in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- 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).
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