BeI2
Beryllium iodide · BeI2
Beryllium iodide is a highly reactive inorganic compound that is sensitive to moisture and air. It is primarily utilized in specialized chemical synthesis and as a precursor for the production of high-purity beryllium metal.
BeI
Overview
Key Properties
Cross-validated computational properties for Beryllium iodide, 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.
4.07–4.14 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
4 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
23
5 databases, 11 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| I41/acd (No. 142) | tetragonal | 4.14 | 0.0000 | -3.099 | 4.09 |
| Ibam (No. 72) | orthorhombic | 4.07 | 0.0067 | -3.092 | 3.94 |
| P21/m (No. 11) | Monoclinic | — | — | — | 5.07 |
| P2 (No. 3) | Monoclinic | — | — | — | 7.31 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.16 |
| P21/m (No. 11) | Monoclinic | — | — | — | 7.34 |
| P21 (No. 4) | Monoclinic | — | — | — | 4.69 |
| P21 (No. 4) | Monoclinic | — | — | — | 4.27 |
| P21/m (No. 11) | Monoclinic | — | — | — | 6.34 |
| — | — | — | — | — | 4.50 |
| P63mc (No. 186) | Hexagonal | — | — | — | 5.60 |
| P63mc (No. 186) | Hexagonal | — | — | — | 4.08 |
Uses
Applications
Where Beryllium iodide is used.
Chemical synthesisProduction of high-purity berylliumLaboratory reagent
Reference
Frequently Asked Questions
Common questions about Beryllium iodide, answered from cross-validated data.
What is BeI2?
Beryllium iodide is a highly reactive inorganic compound that is sensitive to moisture and air. It is primarily utilized in specialized chemical synthesis and as a precursor for the production of high-purity beryllium metal.
More questions
What is BeI2 used for?
Beryllium iodide (BeI2) is used in chemical synthesis, production of high-purity beryllium, and laboratory reagent.
What is the band gap of BeI2?
Beryllium iodide (BeI2) has a DFT-computed band gap of 4.07–4.14 eV across 23 reported structures.
Is BeI2 a metal, semiconductor, or insulator?
With a wide band gap up to 4.14 eV it is an insulator / wide-band-gap material.
Is BeI2 thermodynamically stable?
Yes — Beryllium iodide (BeI2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BeI2?
The lowest-energy reported polymorph of Beryllium iodide (BeI2) is tetragonal symmetry, space group I41/acd (No. 142).
What is the density of BeI2?
The computed density of the ground-state structure of Beryllium iodide (BeI2) is 4.09 g/cm³.
How many polymorphs of BeI2 are known?
23 structures of BeI2 are reported across 5 databases, spanning 11 distinct space groups.
What elements does BeI2 contain?
Beryllium iodide (BeI2) contains Be and I (2 elements).
Where does the data for BeI2 come from?
BeI2 data is cross-referenced from materials_project, mpaloe, omat24, alexandria, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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