Al1Re2Ta1
Al1Re2Ta1 is a semiconducting ternary intermetallic compound that currently exists as a metastable phase in computational materials databases.
About Al1Re2Ta1
Al1Re2Ta1 is a complex ternary intermetallic compound composed of aluminum, rhenium, and tantalum. Its electronic character is defined as semiconducting, marking it as a distinct subject for researchers investigating the interplay between transition metals and light elements in solid-state systems.
While this material has been identified across multiple structural configurations in computational databases, it is currently characterized as being thermodynamically unstable relative to the ground state. This suggests that its synthesis may require specific non-equilibrium conditions or stabilization techniques to realize its potential in advanced material science applications.
Key Properties
Cross-validated computational properties for Al1Re2Ta1, aggregated across 2 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.
Reported Structures
Lowest-energy structures reported for Al1Re2Ta1, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.34 | 4.5059 | -35.919 | 1.09 |
| P2/m (No. 10) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| R3m (No. 160) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Al1Re2Ta1, answered from cross-validated data.
What is Al1Re2Ta1?
Al1Re2Ta1 is a semiconducting ternary intermetallic compound that currently exists as a metastable phase in computational materials databases.
What is the band gap of Al1Re2Ta1?
Is Al1Re2Ta1 a metal, semiconductor, or insulator?
Is Al1Re2Ta1 thermodynamically stable?
What is the crystal structure of Al1Re2Ta1?
What is the density of Al1Re2Ta1?
How many polymorphs of Al1Re2Ta1 are known?
What elements does Al1Re2Ta1 contain?
Where does the data for Al1Re2Ta1 come from?
How It Compares
As a unique ternary phase, Al1Re2Ta1 represents a specialized entry in the landscape of complex intermetallics. Without direct structural siblings in this specific class, it serves as a critical data point for understanding how the combination of rhenium and tantalum with aluminum influences the formation of semiconducting behavior in otherwise metallic-dominated systems.
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).
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