As2Si2
As2Si2 is a stable, semiconducting arsenic-silicon compound investigated for its potential as an advanced anode material in battery systems.
About As2Si2
As2Si2 is a semiconducting compound within the silicon anode materials class. Its position on the convex hull indicates high thermodynamic stability, making it a compelling candidate for structural studies in energy storage research.
With numerous reported structures across major databases, this material is well-documented for its potential in next-generation battery architectures. Its unique electronic character allows researchers to explore how arsenic-silicon frameworks contribute to efficient ion transport and capacity retention.
Key Properties
Cross-validated computational properties for As2Si2, aggregated across 4 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 As2Si2, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.45 | 0.0000 | -11.860 | 3.56 |
| P-3m1 (No. 164) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| Cmme (No. 67) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| Pmmn (No. 59) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
Applications
Where As2Si2 is used.
Frequently Asked Questions
Common questions about As2Si2, answered from cross-validated data.
What is As2Si2?
As2Si2 is a stable, semiconducting arsenic-silicon compound investigated for its potential as an advanced anode material in battery systems.
What is As2Si2 used for?
What is the band gap of As2Si2?
Is As2Si2 a metal, semiconductor, or insulator?
Is As2Si2 thermodynamically stable?
What is the crystal structure of As2Si2?
What is the density of As2Si2?
How many polymorphs of As2Si2 are known?
What elements does As2Si2 contain?
Where does the data for As2Si2 come from?
How It Compares
Within the silicon anode materials class.
As2Si2 occupies a distinct niche in the silicon anode material family, differing from traditional silicides like Mg2Si or MoSi2 by incorporating arsenic to tune its semiconducting properties. While simpler structures like elemental Si or C2Si2 are widely utilized as benchmarks, As2Si2 offers a more complex structural landscape that provides researchers with greater flexibility in optimizing electrochemical performance.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- 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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