BeI2
beryllium iodide
Beryllium iodide is a stable, wide-gap insulating halide compound used primarily in specialized chemical synthesis and research.
About beryllium iodide
Beryllium iodide is a distinct halide compound characterized by its insulating electronic nature and high thermodynamic stability. As a member of the beryllium halide family, it occupies a specific position on the convex hull, indicating its robust structural integrity under standard conditions. Its unique chemical behavior is driven by the small, highly polarizing beryllium cation paired with large, polarizable iodide anions.
This compound is primarily studied for its fundamental role in coordination chemistry and as a precursor for specialized synthetic applications. Due to its sensitivity to moisture and specific electronic properties, it serves as a critical subject for researchers investigating the limits of beryllium-based inorganic frameworks and halide bonding interactions.
Key Properties
Cross-validated computational properties for beryllium iodide, aggregated across 6 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 BeI2. 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 BeI2, 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. |
|---|---|---|---|---|---|
| — | — | 4.14 | 0.0000 | -0.690 | — |
| I41/acd (No. 142) | tetragonal | 4.14 | 0.0000 | -3.099 | 4.09 |
| Ibam (No. 72) | orthorhombic | 4.04 | 0.0000 | -0.587 | — |
| — | — | 4.16 | 0.0064 | -0.684 | — |
| Ibam (No. 72) | orthorhombic | 4.07 | 0.0067 | -3.092 | 3.94 |
| — | — | 1.63 | 0.3078 | -0.382 | — |
| — | — | 0.00 | 1.9759 | 1.286 | — |
| P2 (No. 3) | monoclinic | — | — | — | 7.31 |
| P21 (No. 4) | monoclinic | — | — | — | 4.27 |
| C2 (No. 5) | monoclinic | — | — | — | 5.64 |
| Cm (No. 8) | monoclinic | — | — | — | 2.03 |
| P21/m (No. 11) | monoclinic | — | — | — | 7.34 |
Applications
Where beryllium iodide is used.
Frequently Asked Questions
Common questions about beryllium iodide, answered from cross-validated data.
What is BeI2?
Beryllium iodide is a stable, wide-gap insulating halide compound used primarily in specialized chemical synthesis and research.
What is BeI2 used for?
What is the band gap of BeI2?
Is BeI2 a metal, semiconductor, or insulator?
Is BeI2 thermodynamically stable?
What is the crystal structure of BeI2?
What is the density of BeI2?
How many polymorphs of BeI2 are known?
What elements does BeI2 contain?
Where does the data for BeI2 come from?
How It Compares
As a member of the beryllium halide class, beryllium iodide represents a key benchmark for understanding how halide size influences the structural landscape of beryllium-based materials. It serves as a foundational reference point for the group, providing essential data on how these compounds maintain stability within their respective chemical 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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