SiBr4
Silicon tetrabromide · Tetrabromosilane
Silicon tetrabromide is a colorless, fuming liquid that reacts readily with moisture. It serves as a chemical intermediate in the production of high-purity silicon and various silicon-containing compounds.
Overview
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.
4.11 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
25
3 databases, 10 space groups
Crystallography
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 | 4.10 | 0.0000 | -3.656 | 3.25 |
| P21/c (No. 14) | monoclinic | 4.11 | 0.0001 | -3.656 | 3.16 |
| Pm-3m (No. 221) | Cubic | — | — | — | 2.89 |
| P21/c (No. 14) | — | — | — | — | — |
| Cmm2 (No. 35) | Orthorhombic | — | — | — | 3.97 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 6.60 |
| P-42m (No. 111) | Tetragonal | — | — | — | 5.75 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.77 |
| Pm-3m (No. 221) | Cubic | — | — | — | 4.52 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 3.82 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 4.48 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.71 |
Uses
Applications
Where Silicon tetrabromide is used.
Semiconductor manufacturingChemical vapor depositionSynthesis of organosilicon compounds
Reference
Frequently Asked Questions
Common questions about Silicon tetrabromide, answered from cross-validated data.
What is SiBr4?
Silicon tetrabromide is a colorless, fuming liquid that reacts readily with moisture. It serves as a chemical intermediate in the production of high-purity silicon and various silicon-containing compounds.
More questions
What is SiBr4 used for?
Silicon tetrabromide (SiBr4) is used in semiconductor manufacturing, chemical vapor deposition, and synthesis of organosilicon compounds.
What is the band gap of SiBr4?
Silicon tetrabromide (SiBr4) has a DFT-computed band gap of 4.11 eV across 25 reported structures.
Is SiBr4 a metal, semiconductor, or insulator?
With a wide band gap up to 4.11 eV it is an insulator / wide-band-gap material.
Is SiBr4 thermodynamically stable?
Yes — Silicon tetrabromide (SiBr4) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of SiBr4?
The lowest-energy reported polymorph of Silicon tetrabromide (SiBr4) is cubic symmetry, space group Pa-3 (No. 205).
What is the density of SiBr4?
The computed density of the ground-state structure of Silicon tetrabromide (SiBr4) is 3.25 g/cm³.
How many polymorphs of SiBr4 are known?
25 structures of SiBr4 are reported across 3 databases, spanning 10 distinct space groups.
What elements does SiBr4 contain?
Silicon tetrabromide (SiBr4) contains Br and Si (2 elements).
Where does the data for SiBr4 come from?
SiBr4 data is cross-referenced from materials_project, mpaloe, jarvis.
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Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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