Si3As4
Si3As4 is a metastable semiconducting compound containing silicon and arsenic that is being explored for its potential utility in battery anode applications.
About Si3As4
Si3As4 is a metastable semiconducting compound composed of silicon and arsenic. As a member of the silicon-based anode material class, it represents an intriguing candidate for energy storage research where structural flexibility and electronic properties are critical for performance.
Its semiconducting nature makes it a subject of interest for researchers looking to optimize charge transport in battery electrodes. Because it is metastable, it offers unique pathways for synthesis and structural engineering that differ from more traditional, highly stable silicides.
Key Properties
Cross-validated computational properties for Si3As4, 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 Si3As4. 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 Si3As4, 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. |
|---|---|---|---|---|---|
| P-43m (No. 215) | cubic | 0.52 | 0.0519 | -0.003 | — |
| P-43m (No. 215) | cubic | 0.40 | 0.0684 | -12.211 | 4.21 |
| — | — | 0.49 | 0.0712 | -0.016 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.23 |
| P1 (No. 1) | triclinic | — | — | — | 4.35 |
| P1 (No. 1) | triclinic | — | — | — | 4.19 |
| P1 (No. 1) | triclinic | — | — | — | 4.19 |
| Cm (No. 8) | monoclinic | — | — | — | 6.00 |
| P-3m1 (No. 164) | trigonal | — | — | — | 6.90 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.18 |
| P1 (No. 1) | triclinic | — | — | — | 4.70 |
| P-3m1 (No. 164) | trigonal | — | — | — | 4.74 |
Applications
Where Si3As4 is used.
Frequently Asked Questions
Common questions about Si3As4, answered from cross-validated data.
What is Si3As4?
Si3As4 is a metastable semiconducting compound containing silicon and arsenic that is being explored for its potential utility in battery anode applications.
What is Si3As4 used for?
What is the band gap of Si3As4?
Is Si3As4 a metal, semiconductor, or insulator?
Is Si3As4 thermodynamically stable?
What is the crystal structure of Si3As4?
How many polymorphs of Si3As4 are known?
What elements does Si3As4 contain?
Where does the data for Si3As4 come from?
How It Compares
Within the silicon anode materials class.
Within the diverse landscape of silicon-based anode materials, Si3As4 occupies a distinct niche compared to more conventional, stable silicides like Mg2Si or the industrially ubiquitous elemental Si. While materials like MoSi2 are often studied for their robust thermal properties, Si3As4 is distinguished by its metastable electronic character, which provides a different set of challenges and opportunities for electrochemical integration.
Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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