SiBr4
Silicon tetrabromide · Tetrabromosilane
Silicon tetrabromide is a stable, insulating silicon-halogen compound used primarily as a chemical precursor and research material.
About Silicon tetrabromide
Silicon tetrabromide is a thermodynamically stable inorganic compound characterized by its insulating electronic nature. As a member of the silicon-based materials family, it represents a distinct chemical configuration that sits securely on the convex hull, indicating robust stability in its structural formation. Its unique bonding environment makes it a subject of interest for researchers investigating the fundamental properties of silicon-halogen interactions. The compound is frequently studied for its chemical reactivity and its potential as a precursor in the synthesis of advanced silicon-containing materials. Its insulating character distinguishes it from the metallic or semi-metallic silicides often found in high-performance anode applications, providing a different pathway for material design.
Key Properties
Cross-validated computational properties for Silicon tetrabromide, 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 SiBr4. 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 SiBr4, 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. |
|---|---|---|---|---|---|
| Pa-3 (No. 205) | cubic | 4.11 | 0.0000 | -3.656 | 3.25 |
| — | — | 4.09 | 0.0000 | -1.079 | — |
| Pa-3 (No. 205) | cubic | 3.85 | 0.0000 | -0.791 | — |
| P21/c (No. 14) | monoclinic | 4.11 | 0.0001 | -3.656 | 3.16 |
| — | — | 4.01 | 0.0003 | -1.079 | — |
| — | — | 4.15 | 0.0060 | -1.073 | — |
| P21/c (No. 14) | monoclinic | 3.99 | 0.0259 | -0.765 | — |
| — | — | 3.67 | 0.0263 | -1.053 | — |
| — | — | 1.08 | 0.3349 | -0.745 | — |
| — | — | 0.43 | 0.5123 | -0.567 | — |
| Cm (No. 8) | monoclinic | — | — | — | 3.77 |
| Cmm2 (No. 35) | orthorhombic | — | — | — | 3.97 |
Applications
Where Silicon tetrabromide is used.
Frequently Asked Questions
Common questions about Silicon tetrabromide, answered from cross-validated data.
What is SiBr4?
Silicon tetrabromide is a stable, insulating silicon-halogen compound used primarily as a chemical precursor and research material.
What is SiBr4 used for?
What is the band gap of SiBr4?
Is SiBr4 a metal, semiconductor, or insulator?
Is SiBr4 thermodynamically stable?
What is the crystal structure of SiBr4?
What is the density of SiBr4?
How many polymorphs of SiBr4 are known?
What elements does SiBr4 contain?
Where does the data for SiBr4 come from?
How It Compares
Within the silicon anode materials class.
Unlike the metallic silicides such as FeSi or MoSi2, which are prized for their conductive properties in anode applications, silicon tetrabromide acts as a wide-gap insulator. While elemental silicon serves as the primary benchmark for capacity in this class, SiBr4 offers a chemically distinct structural framework that contrasts with the more traditional metallic or semi-metallic silicon compounds like Mg2Si 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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