LiAl2Au
This is a ternary intermetallic compound composed of lithium, aluminum, and gold. It is primarily studied in materials science research for its specific crystal structure and electronic properties.
AlAuLi
Overview
Key Properties
Cross-validated computational properties for LiAl2Au, 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.
0.03 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.
0.062 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
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiAl2Au, 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 | 0.0621 | -17.013 | 7.22 |
| Immm (No. 71) | orthorhombic | 0.03 | 1.6177 | -15.458 | 0.53 |
| Fm-3m (No. 225) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| Fm-3m (No. 225) | Cubic | — | — | — | 7.30 |
| Fm-3m (No. 225) | Cubic | — | — | — | 7.00 |
| Fm-3m (No. 225) | Cubic | — | — | — | 7.22 |
Uses
Applications
Where LiAl2Au is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about LiAl2Au, answered from cross-validated data.
What is LiAl2Au?
This is a ternary intermetallic compound composed of lithium, aluminum, and gold. It is primarily studied in materials science research for its specific crystal structure and electronic properties.
More questions
What is LiAl2Au used for?
LiAl2Au is used in materials science research and solid-state chemistry studies.
What is the band gap of LiAl2Au?
LiAl2Au has a DFT-computed band gap of 0.03 eV across 7 reported structures.
Is LiAl2Au a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is LiAl2Au thermodynamically stable?
LiAl2Au has a lowest energy above hull of 0.062 eV/atom (metastable).
What is the crystal structure of LiAl2Au?
The lowest-energy reported polymorph of LiAl2Au is cubic symmetry, space group Fm-3m (No. 225).
What is the density of LiAl2Au?
The computed density of the ground-state structure of LiAl2Au is 7.22 g/cm³.
How many polymorphs of LiAl2Au are known?
7 structures of LiAl2Au are reported across 3 databases, spanning 2 distinct space groups.
What elements does LiAl2Au contain?
LiAl2Au contains Al, Au, and Li (3 elements).
Where does the data for LiAl2Au come from?
LiAl2Au data is cross-referenced from materials_project, jarvis, 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).
- mpaloe — Data from mpaloe.
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