CaBr2
calcium bromide · calcium dibromide
Calcium bromide is a stable, insulating salt widely utilized as a high-density completion fluid in the petroleum industry.
About calcium bromide
Calcium bromide is a thermodynamically stable inorganic salt that functions as a wide-band-gap insulator. Its robust structural profile is evidenced by its extensive representation across multiple crystallographic databases, reflecting its well-defined chemical nature.
This compound is primarily valued for its high solubility and density in aqueous solutions. These properties make it an essential component in heavy brines used for oil and gas well completion and workover operations, where it helps maintain pressure control.
Key Properties
Cross-validated computational properties for calcium 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 CaBr2. 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 CaBr2, 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. |
|---|---|---|---|---|---|
| — | — | 4.65 | 0.0000 | -2.284 | — |
| Pnnm (No. 58) | orthorhombic | 4.53 | 0.0000 | -4.162 | 3.31 |
| C2/m (No. 12) | monoclinic | 4.31 | 0.0000 | -2.177 | — |
| — | — | 4.78 | 0.0000 | -2.284 | — |
| — | — | 4.68 | 0.0003 | -2.283 | — |
| P42/mnm (No. 136) | tetragonal | 4.45 | 0.0017 | -4.160 | 3.27 |
| — | — | 4.68 | 0.0052 | -2.278 | — |
| — | — | 4.58 | 0.0057 | -2.278 | — |
| P42/mnm (No. 136) | tetragonal | 4.37 | 0.0118 | -2.165 | — |
| P42/mnm (No. 136) | tetragonal | 4.37 | 0.0118 | -2.165 | — |
| P42/mnm (No. 136) | tetragonal | 4.37 | 0.0118 | -2.165 | — |
| — | — | 4.68 | 0.0179 | -2.266 | — |
Applications
Where calcium bromide is used.
Frequently Asked Questions
Common questions about calcium bromide, answered from cross-validated data.
What is CaBr2?
Calcium bromide is a stable, insulating salt widely utilized as a high-density completion fluid in the petroleum industry.
What is CaBr2 used for?
What is the band gap of CaBr2?
Is CaBr2 a metal, semiconductor, or insulator?
Is CaBr2 thermodynamically stable?
What is the crystal structure of CaBr2?
What is the density of CaBr2?
How many polymorphs of CaBr2 are known?
What elements does CaBr2 contain?
Where does the data for CaBr2 come from?
How It Compares
As a stable alkaline earth halide, calcium bromide serves as a fundamental example of ionic salt behavior. It occupies a critical niche in industrial applications where high-density, non-corrosive, and thermally stable fluids are required for demanding subsurface environments.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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.
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