BeCl2
Beryllium chloride
Beryllium chloride is a stable, insulating inorganic compound known for its extensive structural diversity.
About Beryllium chloride
Beryllium chloride is a distinct inorganic compound characterized by its wide-gap insulating electronic profile. It maintains a robust thermodynamic stability, existing securely on the convex hull, which makes it a significant subject for structural analysis.
Due to its unique chemical nature, this compound is frequently studied for its structural diversity, with a vast number of reported configurations across major material databases. Its stability and electronic properties are foundational for understanding the behavior of beryllium-based halides in various chemical environments.
Key Properties
Cross-validated computational properties for Beryllium 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 BeCl2. 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 BeCl2, 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. |
|---|---|---|---|---|---|
| — | — | 6.61 | 0.0000 | -1.665 | — |
| I41/acd (No. 142) | tetragonal | 6.51 | 0.0000 | -4.325 | 1.96 |
| Ibam (No. 72) | orthorhombic | 6.48 | 0.0000 | -1.492 | — |
| Ibam (No. 72) | orthorhombic | 6.34 | 0.0087 | -4.316 | 1.90 |
| — | — | 6.38 | 0.0121 | -1.653 | — |
| I-43m (No. 217) | cubic | 6.66 | 0.0148 | -4.310 | 0.82 |
| — | — | 6.75 | 0.0171 | -1.648 | — |
| I-43m (No. 217) | cubic | 7.45 | 0.0187 | -4.306 | 1.69 |
| P3221 (No. 154) | trigonal | 6.37 | 0.0226 | -4.302 | 1.26 |
| — | — | 6.27 | 0.0241 | -1.641 | — |
| — | — | 6.75 | 0.0663 | -1.599 | — |
| Pmm2 (No. 25) | orthorhombic | 3.17 | 0.1964 | -1.296 | — |
Applications
Where Beryllium chloride is used.
Frequently Asked Questions
Common questions about Beryllium chloride, answered from cross-validated data.
What is BeCl2?
Beryllium chloride is a stable, insulating inorganic compound known for its extensive structural diversity.
What is BeCl2 used for?
What is the band gap of BeCl2?
Is BeCl2 a metal, semiconductor, or insulator?
Is BeCl2 thermodynamically stable?
How many polymorphs of BeCl2 are known?
What elements does BeCl2 contain?
Where does the data for BeCl2 come from?
How It Compares
As a standalone entry in this context, beryllium chloride serves as a primary reference for beryllium-based halides, demonstrating high structural complexity and thermodynamic reliability that defines the standard for this chemical grouping.
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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