SiB3
SiB3 is a stable, semiconducting silicon-boron compound investigated for its potential to improve the performance and durability of next-generation battery anodes.
About SiB3
SiB3 is a thermodynamically stable silicon-boron compound that functions as a semiconducting material. Its position on the convex hull underscores its structural integrity, making it a subject of significant interest for researchers investigating robust silicon-based architectures for advanced electrochemical systems.
As a member of the silicon anode materials class, this compound is studied for its potential to mitigate the mechanical degradation typically associated with pure silicon during lithiation. Its unique electronic character and structural stability offer a promising pathway for developing high-capacity, long-cycle-life battery anodes.
Key Properties
Cross-validated computational properties for SiB3, 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 SiB3. 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 SiB3, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 1.61 | 0.0000 | -0.042 | — |
| — | — | 1.42 | 0.0000 | -0.041 | — |
| Imma (No. 74) | orthorhombic | 1.41 | 0.0000 | -7.747 | 2.47 |
| — | — | 0.00 | 1.0508 | 1.010 | — |
| — | — | 0.00 | 1.3732 | 1.332 | — |
| — | — | 0.00 | 1.4070 | 1.366 | — |
| — | — | 0.00 | 1.6507 | 1.610 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.58 |
| P-1 (No. 2) | triclinic | — | — | — | 2.02 |
| P1 (No. 1) | triclinic | — | — | — | 3.68 |
| P1 (No. 1) | triclinic | — | — | — | 2.04 |
| P1 (No. 1) | triclinic | — | — | — | 1.95 |
Applications
Where SiB3 is used.
Frequently Asked Questions
Common questions about SiB3, answered from cross-validated data.
What is SiB3?
SiB3 is a stable, semiconducting silicon-boron compound investigated for its potential to improve the performance and durability of next-generation battery anodes.
What is SiB3 used for?
What is the band gap of SiB3?
Is SiB3 a metal, semiconductor, or insulator?
Is SiB3 thermodynamically stable?
What is the crystal structure of SiB3?
How many polymorphs of SiB3 are known?
What elements does SiB3 contain?
Where does the data for SiB3 come from?
How It Compares
Within the silicon anode materials class.
Within the diverse landscape of silicon anode materials, SiB3 distinguishes itself from more common metallic silicides like Mg2Si or MoSi2 by its distinct semiconducting nature. While elemental Si remains the benchmark for capacity, SiB3 provides a structurally stable alternative that contrasts with the varied electrochemical behaviors seen in other class members such as NaSi or BaSi2.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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