SiAs2
SiAs2 is a stable, semiconducting silicon-arsenic compound investigated for its potential to improve the performance and longevity of battery anode materials.
About SiAs2
SiAs2 is a semiconducting compound that occupies a stable position on the convex hull, indicating significant thermodynamic robustness. Its unique electronic properties and structural stability make it a subject of intense interest for advanced anode development in next-generation battery technologies.
As a member of the silicon-based anode material class, this compound leverages the high capacity of silicon while potentially mitigating the mechanical degradation issues common in pure silicon electrodes. Its presence in multiple structural databases highlights its viability as a reliable building block for electrochemical applications.
Key Properties
Cross-validated computational properties for SiAs2, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of SiAs2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for SiAs2, 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. |
|---|---|---|---|---|---|
| — | — | 1.10 | 0.0000 | -0.082 | — |
| Pbam (No. 55) | orthorhombic | 0.89 | 0.0000 | -12.839 | 3.99 |
| Pbam (No. 55) | orthorhombic | 0.87 | 0.0000 | -0.052 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.1178 | -12.721 | 5.20 |
| — | — | 0.00 | 0.1258 | 0.044 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.1352 | 0.083 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.4336 | 0.381 | — |
| — | — | 0.00 | 0.8391 | 0.757 | — |
| — | — | 0.00 | 1.1299 | 1.048 | — |
| Pa-3 (No. 205) | cubic | — | — | — | 5.41 |
| Pbam (No. 55) | orthorhombic | — | — | — | 4.06 |
| P1 (No. 1) | triclinic | — | — | — | 2.28 |
Applications
Where SiAs2 is used.
Frequently Asked Questions
Common questions about SiAs2, answered from cross-validated data.
What is SiAs2?
SiAs2 is a stable, semiconducting silicon-arsenic compound investigated for its potential to improve the performance and longevity of battery anode materials.
What is SiAs2 used for?
What is the band gap of SiAs2?
Is SiAs2 a metal, semiconductor, or insulator?
Is SiAs2 thermodynamically stable?
What is the crystal structure of SiAs2?
What is the density of SiAs2?
How many polymorphs of SiAs2 are known?
What elements does SiAs2 contain?
Where does the data for SiAs2 come from?
How It Compares
Within the silicon anode materials class.
Unlike the metallic or highly reactive silicides such as FeSi or NaSi, SiAs2 offers a distinct semiconducting profile that balances stability with electrochemical performance. While elemental silicon remains the benchmark for anode capacity, SiAs2 provides a more structurally stable alternative that avoids the extreme volume expansion challenges often observed in pure silicon systems.
Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze SiAs2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →