BaCl2
Barium chloride
Barium chloride is a stable, insulating salt widely used as a chemical reagent and precursor in industrial manufacturing.
About Barium chloride
Barium chloride is a thermodynamically stable inorganic salt that functions as a wide-gap insulator. Its robust structural framework is evidenced by the extensive range of experimental configurations reported across scientific databases, highlighting its reliability in solid-state chemistry.
This compound serves as a fundamental precursor in industrial and laboratory settings. Due to its stability and distinct electronic character, it is frequently utilized in processes requiring barium ions or chloride sources, making it a staple reagent in material synthesis and chemical analysis.
Key Properties
Cross-validated computational properties for Barium chloride, 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 BaCl2. 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 BaCl2, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 5.43 | 0.0000 | -4.840 | 3.45 |
| Pnma (No. 62) | orthorhombic | 5.11 | 0.0068 | -4.833 | 3.84 |
| P-62m (No. 189) | hexagonal | 4.57 | 0.0095 | -4.831 | 3.86 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.48 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.40 |
| P1 (No. 1) | Triclinic | — | — | — | 2.69 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.27 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.69 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.80 |
| P1 (No. 1) | Triclinic | — | — | — | 2.69 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 3.86 |
| P6/mmm (No. 191) | Hexagonal | — | — | — | 3.46 |
Applications
Where Barium chloride is used.
Frequently Asked Questions
Common questions about Barium chloride, answered from cross-validated data.
What is BaCl2?
Barium chloride is a stable, insulating salt widely used as a chemical reagent and precursor in industrial manufacturing.
What is BaCl2 used for?
What is the band gap of BaCl2?
Is BaCl2 a metal, semiconductor, or insulator?
Is BaCl2 thermodynamically stable?
What is the crystal structure of BaCl2?
What is the density of BaCl2?
How many polymorphs of BaCl2 are known?
What elements does BaCl2 contain?
Where does the data for BaCl2 come from?
How It Compares
As a standalone compound in this context, barium chloride represents a highly stable and well-characterized halide salt. Its extensive structural data underscores its role as a benchmark material for understanding ionic bonding and lattice stability within the broader family of alkaline earth metal halides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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