Au2LiSi
Au2LiSi is a semiconducting ternary compound composed of gold, lithium, and silicon that is currently being investigated for its metastable structural properties.
About Au2LiSi
Au2LiSi is a ternary compound that integrates gold, lithium, and silicon into a semiconducting framework. Its electronic character suggests potential for specialized optoelectronic or sensor applications, though its current status as a metastable phase makes it a subject of fundamental materials research.
Because it exists above the thermodynamic hull, Au2LiSi represents a challenging synthetic target. Understanding its structural evolution across multiple databases provides insights into the complex bonding interactions between noble metals, alkali metals, and semiconductors.
Key Properties
Cross-validated computational properties for Au2LiSi, 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 Au2LiSi, 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 | 0.13 | 1.4079 | -2.380 | 0.92 |
| F-43m (No. 216) | — | — | — | — | — |
| — | — | — | — | — | 9.39 |
Applications
Where Au2LiSi is used.
Frequently Asked Questions
Common questions about Au2LiSi, answered from cross-validated data.
What is Au2LiSi?
Au2LiSi is a semiconducting ternary compound composed of gold, lithium, and silicon that is currently being investigated for its metastable structural properties.
What is Au2LiSi used for?
What is the band gap of Au2LiSi?
Is Au2LiSi a metal, semiconductor, or insulator?
Is Au2LiSi thermodynamically stable?
What is the crystal structure of Au2LiSi?
What is the density of Au2LiSi?
How many polymorphs of Au2LiSi are known?
What elements does Au2LiSi contain?
Where does the data for Au2LiSi come from?
How It Compares
As a unique ternary phase, Au2LiSi occupies a specialized niche within materials science, serving as a model for investigating the interplay of gold and lithium in silicon-based systems where traditional binary or elemental semiconductors are insufficient.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- 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).
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