BaI2
Barium iodide · Barium diiodide
Barium iodide is a stable, insulating salt composed of barium and iodine that is primarily used in chemical synthesis and specialized industrial applications.
About Barium iodide
Barium iodide is a stable inorganic halide characterized by its insulating electronic nature. As a wide-gap material, it remains chemically robust and is a well-documented compound within structural databases, reflecting its reliability in experimental settings.
Its utility stems from its distinct chemical properties, which allow it to serve as a precursor in various synthesis pathways. The compound is frequently utilized in specialized laboratory research where high-purity barium sources are required for complex chemical reactions.
Key Properties
Cross-validated computational properties for Barium iodide, aggregated across 4 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 BaI2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 3.45 | 0.0000 | -3.706 | 4.97 |
| P-62m (No. 189) | hexagonal | 3.05 | 0.0032 | -3.703 | 5.02 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.65 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 4.69 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 4.64 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 6.36 |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 3.75 |
| R-3m (No. 166) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 9.03 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 5.46 |
Applications
Where Barium iodide is used.
Frequently Asked Questions
Common questions about Barium iodide, answered from cross-validated data.
What is BaI2?
Barium iodide is a stable, insulating salt composed of barium and iodine that is primarily used in chemical synthesis and specialized industrial applications.
What is BaI2 used for?
What is the band gap of BaI2?
Is BaI2 a metal, semiconductor, or insulator?
Is BaI2 thermodynamically stable?
What is the crystal structure of BaI2?
What is the density of BaI2?
How many polymorphs of BaI2 are known?
What elements does BaI2 contain?
Where does the data for BaI2 come from?
How It Compares
As a standalone halide, barium iodide serves as a foundational example of a stable, insulating alkaline earth metal salt, providing a baseline for understanding the reactivity and structural behavior of heavy metal iodides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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