BCl2
BCl2 is a semiconducting boron chloride compound that is primarily studied for its diverse structural configurations despite its thermodynamic instability.
About BCl2
BCl2 is a semiconducting compound composed of boron and chlorine. Its electronic character suggests potential utility in specialized thin-film applications where semiconducting properties are required, though it is characterized as thermodynamically unstable relative to more common phases.
Despite its instability, the compound has been the subject of significant interest in computational materials science, with numerous structural configurations documented across major databases. This high level of data richness reflects ongoing efforts to understand the complex bonding behavior of boron-halogen systems.
Key Properties
Cross-validated computational properties for BCl2, 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 BCl2. 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 BCl2, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 2.84 | 0.0922 | -0.759 | — |
| Pbca (No. 61) | orthorhombic | 2.92 | 0.1163 | -4.617 | 1.50 |
| — | — | 2.94 | 0.1201 | -0.990 | — |
| P1 (No. 1) | triclinic | 0.19 | 0.7835 | -0.067 | — |
| Pm (No. 6) | monoclinic | 0.00 | 0.8326 | -0.018 | — |
| Pmm2 (No. 25) | orthorhombic | 0.43 | 0.8376 | -0.013 | — |
| — | — | 0.28 | 0.9540 | -0.156 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 2.2865 | 1.436 | — |
| — | — | 0.00 | 2.8054 | 1.695 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.94 |
| P1 (No. 1) | triclinic | — | — | — | 4.23 |
| P1 (No. 1) | triclinic | — | — | — | 3.99 |
Applications
Where BCl2 is used.
Frequently Asked Questions
Common questions about BCl2, answered from cross-validated data.
What is BCl2?
BCl2 is a semiconducting boron chloride compound that is primarily studied for its diverse structural configurations despite its thermodynamic instability.
What is BCl2 used for?
What is the band gap of BCl2?
Is BCl2 a metal, semiconductor, or insulator?
Is BCl2 thermodynamically stable?
What is the crystal structure of BCl2?
How many polymorphs of BCl2 are known?
What elements does BCl2 contain?
Where does the data for BCl2 come from?
How It Compares
As a unique boron-chlorine phase, BCl2 serves as an important case study for understanding the structural diversity of binary halides. It occupies a distinct position in the chemical landscape, providing researchers with insights into the metastability of boron-based compounds that do not readily form under standard conditions.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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