Au2CuLi
Au2CuLi is a semiconducting ternary intermetallic compound that is considered a likely candidate for experimental synthesis.
About Au2CuLi
Au2CuLi is a ternary intermetallic compound characterized by its semiconducting electronic nature. Its composition, involving gold, copper, and lithium, places it in a unique structural category where electronic properties can be tuned through atomic arrangement. Being a near-hull material, it is considered a viable target for experimental synthesis and structural characterization. The existence of multiple reported structures across databases underscores its potential for diverse crystalline configurations. This compound is of significant interest to materials scientists exploring the intersection of noble metals and alkali elements in solid-state chemistry. Its stability profile suggests that it could serve as a foundational building block for specialized electronic or catalytic applications where specific semiconducting behaviors are required.
Key Properties
Cross-validated computational properties for Au2CuLi, 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.
Reported Structures
Lowest-energy structures reported for Au2CuLi, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0145 | -3.442 | 13.28 |
| Immm (No. 71) | orthorhombic | 1.16 | 1.2975 | -2.159 | 1.01 |
| — | — | — | — | — | 12.12 |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
Applications
Where Au2CuLi is used.
Frequently Asked Questions
Common questions about Au2CuLi, answered from cross-validated data.
What is Au2CuLi?
Au2CuLi is a semiconducting ternary intermetallic compound that is considered a likely candidate for experimental synthesis.
What is Au2CuLi used for?
What is the band gap of Au2CuLi?
Is Au2CuLi a metal, semiconductor, or insulator?
Is Au2CuLi thermodynamically stable?
What is the crystal structure of Au2CuLi?
What is the density of Au2CuLi?
How many polymorphs of Au2CuLi are known?
What elements does Au2CuLi contain?
Where does the data for Au2CuLi come from?
How It Compares
As a member of this specific ternary system, Au2CuLi occupies a distinct position within the broader landscape of intermetallic compounds. While it lacks direct siblings in this specific dataset, it serves as a critical reference point for understanding how the integration of gold and copper with lithium influences the overall stability and electronic band structure of complex metallic alloys.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
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