Br
Bromine · liquid bromine, Br2
Bromine is a reactive, semiconducting halogen element that serves as a vital precursor in numerous industrial and chemical applications.
About Bromine
Bromine is a highly reactive halogen that exists as a semiconducting element. Its position on the convex hull confirms its thermodynamic stability, making it a fundamental building block in inorganic and organic chemistry.
Due to its unique electronic properties, bromine is widely utilized in the synthesis of flame retardants, water treatment agents, and various pharmaceutical intermediates. Its versatility stems from its ability to easily participate in redox reactions.
Key Properties
Cross-validated computational properties for Bromine, aggregated across 5 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 Br. 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 Br, 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. |
|---|---|---|---|---|---|
| Cmce (No. 64) | orthorhombic | 1.69 | 0.0000 | -13.259 | 4.00 |
| Cmce (No. 64) | orthorhombic | 1.33 | 0.0000 | -1.637 | 3.37 |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0839 | -1.553 | 4.19 |
| Fddd (No. 70) | orthorhombic | 1.46 | 0.1136 | -1.523 | 1.63 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.2011 | -1.436 | 4.58 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.6002 | -1.037 | 4.10 |
| Im-3m (No. 229) | cubic | 0.00 | 0.6296 | -1.007 | 5.02 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.6663 | -0.971 | 5.14 |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| Im-3m (No. 229) | — | — | — | — | — |
Applications
Where Bromine is used.
Frequently Asked Questions
Common questions about Bromine, answered from cross-validated data.
What is Br?
Bromine is a reactive, semiconducting halogen element that serves as a vital precursor in numerous industrial and chemical applications.
What is Br used for?
What is the band gap of Br?
Is Br a metal, semiconductor, or insulator?
Is Br thermodynamically stable?
What is the crystal structure of Br?
What is the density of Br?
How many polymorphs of Br are known?
What elements does Br contain?
Where does the data for Br come from?
How It Compares
As a fundamental elemental halogen, bromine serves as a primary reference point for its group, defining the chemical behavior and reactivity trends observed across the halogen family.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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