SiBr3
SiBr3 is an insulating silicon-bromine compound that serves as a potential candidate for specialized silicon anode applications.
About SiBr3
SiBr3 is a silicon-based compound characterized by its wide-band-gap insulating electronic structure. Its position near the thermodynamic hull suggests it is a viable candidate for synthesis and further experimental investigation within materials science laboratories.
As a member of the silicon anode material class, it represents an intriguing structural alternative to traditional silicon-based electrodes. Its insulating nature and unique stoichiometry make it a subject of interest for researchers looking to tune the electrochemical properties of next-generation energy storage systems.
Key Properties
Cross-validated computational properties for SiBr3, 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 SiBr3. 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 SiBr3, 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 | 3.84 | 0.0041 | -3.762 | 3.07 |
| C2/m (No. 12) | monoclinic | 3.95 | 0.0236 | -0.718 | — |
| Cm (No. 8) | monoclinic | 0.00 | 0.2171 | -0.524 | — |
| — | — | 0.00 | 0.5141 | -0.498 | — |
| — | — | 0.00 | 1.1949 | 0.183 | — |
| — | — | 0.00 | 1.2009 | 0.189 | — |
| — | — | 0.00 | 1.3004 | 0.289 | — |
| P63/mmc (No. 194) | hexagonal | — | — | — | 4.40 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.01 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 3.15 |
| Cm (No. 8) | monoclinic | — | — | — | 4.56 |
| Cm (No. 8) | monoclinic | — | — | — | 3.33 |
Applications
Where SiBr3 is used.
Frequently Asked Questions
Common questions about SiBr3, answered from cross-validated data.
What is SiBr3?
SiBr3 is an insulating silicon-bromine compound that serves as a potential candidate for specialized silicon anode applications.
What is SiBr3 used for?
What is the band gap of SiBr3?
Is SiBr3 a metal, semiconductor, or insulator?
Is SiBr3 thermodynamically stable?
What is the crystal structure of SiBr3?
What is the density of SiBr3?
How many polymorphs of SiBr3 are known?
What elements does SiBr3 contain?
Where does the data for SiBr3 come from?
How It Compares
Within the silicon anode materials class.
While elemental Si remains the industry standard for silicon-based anodes, SiBr3 offers a distinct chemical environment compared to metallic silicides like FeSi or Mg2Si. Unlike the well-characterized MoSi2 or BaSi2, SiBr3 provides a different structural framework that may influence ion transport and mechanical stability during electrochemical cycling.
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)
- 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)
- 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 SiBr3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →