In3Si
In3Si is a metallic, thermodynamically unstable intermetallic compound of indium and silicon researched for its potential role in battery anode technology.
About In3Si
In3Si is a metallic intermetallic compound composed of indium and silicon. As a member of the silicon anode material class, it represents an experimental approach to modifying silicon-based electrodes for energy storage applications. Its metallic nature distinguishes it from the semiconducting behavior often associated with pure silicon, potentially offering different electronic transport characteristics.
Despite its status as a thermodynamically unstable phase situated above the hull, In3Si remains a subject of significant structural interest. With numerous reported structures across multiple databases, researchers study this compound to understand the phase space of indium-silicon interactions and to explore potential metastable configurations that could influence electrochemical performance.
Key Properties
Cross-validated computational properties for In3Si, 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.
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 In3Si, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.3121 | -18.815 | 6.35 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.3129 | -18.814 | 6.36 |
| — | — | — | — | — | 6.17 |
| — | — | — | — | — | 6.30 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.97 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.99 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.52 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.31 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.63 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.68 |
| I4/mmm (No. 139) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
Applications
Where In3Si is used.
Frequently Asked Questions
Common questions about In3Si, answered from cross-validated data.
What is In3Si?
In3Si is a metallic, thermodynamically unstable intermetallic compound of indium and silicon researched for its potential role in battery anode technology.
What is In3Si used for?
What is the band gap of In3Si?
Is In3Si a metal, semiconductor, or insulator?
Is In3Si thermodynamically stable?
What is the crystal structure of In3Si?
What is the density of In3Si?
How many polymorphs of In3Si are known?
What elements does In3Si contain?
Where does the data for In3Si come from?
How It Compares
Within the silicon anode materials class.
Unlike the highly stable and widely utilized Si or the robust silicides like MoSi2 and FeSi, In3Si exists as a metastable phase. While materials like Mg2Si are frequently explored for their specific electrochemical alloying properties, In3Si represents a more complex, less conventional intermetallic that highlights the diversity of structural motifs found within silicon-based binary systems.
Related Compounds
Other Silicon Anode Materials in the database.
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).
- mpaloe — Data from mpaloe.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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