ZnBr2
Zinc bromide · Zinc(II) bromide
Zinc bromide is a stable, insulating inorganic salt valued for its high density and utility in chemical and industrial fluid applications.
About Zinc bromide
Zinc bromide is a chemically robust inorganic compound that exists as a wide-band-gap insulator. Its status as a thermodynamically stable phase on the convex hull underscores its reliability in diverse chemical environments and structural configurations.
Due to its high solubility and density, this material is frequently utilized in specialized industrial applications. It serves as a critical component in fluid systems where high density and optical clarity are required, as well as in various catalytic processes.
Key Properties
Cross-validated computational properties for Zinc bromide, 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 ZnBr2. 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 ZnBr2, 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. |
|---|---|---|---|---|---|
| I41/acd (No. 142) | tetragonal | 4.00 | 0.0000 | -2.779 | 3.96 |
| — | — | 3.10 | 0.0000 | -1.116 | — |
| R-3m (No. 166) | trigonal | 3.09 | 0.0000 | -0.846 | — |
| — | — | 3.29 | 0.0045 | -1.111 | — |
| — | — | 3.22 | 0.0068 | -1.109 | — |
| — | — | 3.74 | 0.0086 | -1.107 | — |
| — | — | 3.12 | 0.0152 | -1.100 | — |
| — | — | 3.59 | 0.0188 | -1.097 | — |
| — | — | 3.11 | 0.0316 | -1.084 | — |
| — | — | 3.34 | 0.0803 | -1.035 | — |
| — | — | 3.26 | 0.0815 | -1.034 | — |
| — | — | 3.31 | 0.0817 | -1.034 | — |
Applications
Where Zinc bromide is used.
Frequently Asked Questions
Common questions about Zinc bromide, answered from cross-validated data.
What is ZnBr2?
Zinc bromide is a stable, insulating inorganic salt valued for its high density and utility in chemical and industrial fluid applications.
What is ZnBr2 used for?
What is the band gap of ZnBr2?
Is ZnBr2 a metal, semiconductor, or insulator?
Is ZnBr2 thermodynamically stable?
What is the crystal structure of ZnBr2?
How many polymorphs of ZnBr2 are known?
What elements does ZnBr2 contain?
Where does the data for ZnBr2 come from?
How It Compares
As a stable and well-documented inorganic compound, zinc bromide represents a fundamental halide system. It serves as a benchmark for zinc-based salts, providing a reliable baseline for understanding the structural and electronic properties of group twelve metal halides.
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)
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