SiI3
SiI3 is a thermodynamically stable semiconducting compound utilized in the research and development of silicon-based anode materials for energy storage.
About SiI3
SiI3 is a semiconducting compound within the silicon anode materials class, characterized by its position on the thermodynamic convex hull. Its stable configuration and electronic properties make it a subject of significant interest for researchers investigating advanced energy storage architectures.
As a data-rich material with multiple reported structures, SiI3 serves as a critical candidate for exploring how silicon-based frameworks can be optimized for performance. It is primarily studied for its potential in next-generation battery anodes where structural stability is paramount.
Key Properties
Cross-validated computational properties for SiI3, 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 SiI3. 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 SiI3, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 2.99 | 0.0000 | -3.156 | 3.77 |
| — | — | 2.88 | 0.0000 | -0.497 | — |
| R-3 (No. 148) | trigonal | 2.72 | 0.0000 | -0.316 | — |
| Pnma (No. 62) | orthorhombic | 2.85 | 0.0003 | -3.156 | 3.72 |
| Cm (No. 8) | monoclinic | 0.00 | 0.1842 | -0.132 | — |
| — | — | 0.00 | 0.3770 | -0.120 | — |
| — | — | 0.00 | 0.9373 | 0.440 | — |
| — | — | 0.00 | 0.9887 | 0.491 | — |
| — | — | 0.00 | 1.1092 | 0.612 | — |
| Immm (No. 71) | orthorhombic | — | — | — | 3.68 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.02 |
| Immm (No. 71) | orthorhombic | — | — | — | 5.30 |
Applications
Where SiI3 is used.
Frequently Asked Questions
Common questions about SiI3, answered from cross-validated data.
What is SiI3?
SiI3 is a thermodynamically stable semiconducting compound utilized in the research and development of silicon-based anode materials for energy storage.
What is SiI3 used for?
What is the band gap of SiI3?
Is SiI3 a metal, semiconductor, or insulator?
Is SiI3 thermodynamically stable?
What is the crystal structure of SiI3?
What is the density of SiI3?
How many polymorphs of SiI3 are known?
What elements does SiI3 contain?
Where does the data for SiI3 come from?
How It Compares
Within the silicon anode materials class.
Within the diverse family of silicon anode materials, SiI3 occupies a distinct niche compared to more traditional metallic silicides like FeSi or Mg2Si. While materials such as Si or MoSi2 are widely recognized for their structural simplicity or robustness, SiI3 offers a unique chemical composition that differentiates it from the more common alkali or transition metal silicides like NaSi or BaSi2.
Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- 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)
- 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)
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