C2H6Br2
C2H6Br2 is a metastable brominated organic compound that functions as an insulating material in chemical research.
About C2H6Br2
C2H6Br2 is a metastable organic compound composed of carbon, hydrogen, and bromine. As a wide-band-gap insulator, it exhibits distinct electronic properties characteristic of halogenated hydrocarbons, making it a subject of interest for structural studies and chemical synthesis.
Its structural diversity is highlighted by multiple reported configurations within scientific databases. This complexity underscores its utility in research environments where precise molecular arrangements are required for specific chemical pathways.
Key Properties
Cross-validated computational properties for C2H6Br2, 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.
Reported Structures
Lowest-energy structures reported for C2H6Br2, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 4.55 | 0.0550 | -4.489 | 2.00 |
| — | — | — | — | — | 1.96 |
| No. 0 | unknown | — | — | — | 0.62 |
| No. 0 | unknown | — | — | — | 0.63 |
| No. 0 | unknown | — | — | — | 0.64 |
| No. 0 | unknown | — | — | — | 0.68 |
| No. 0 | unknown | — | — | — | 0.65 |
Applications
Where C2H6Br2 is used.
Frequently Asked Questions
Common questions about C2H6Br2, answered from cross-validated data.
What is C2H6Br2?
C2H6Br2 is a metastable brominated organic compound that functions as an insulating material in chemical research.
What is C2H6Br2 used for?
What is the band gap of C2H6Br2?
Is C2H6Br2 a metal, semiconductor, or insulator?
Is C2H6Br2 thermodynamically stable?
What is the crystal structure of C2H6Br2?
What is the density of C2H6Br2?
How many polymorphs of C2H6Br2 are known?
What elements does C2H6Br2 contain?
Where does the data for C2H6Br2 come from?
How It Compares
As a standalone entry in this context, C2H6Br2 serves as a foundational example of a metastable brominated hydrocarbon. It represents a specific chemical niche where structural stability is balanced against reactivity, providing a baseline for understanding how halogen substitution influences the electronic insulating nature of small organic molecules.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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