BCl
BCl is a wide-band-gap insulating compound formed from boron and chlorine that shows promise for synthesis due to its near-hull thermodynamic stability.
About BCl
BCl is an insulating compound composed of boron and chlorine. Its electronic structure is characterized by a wide band gap, placing it firmly in the category of dielectric materials that resist electrical conduction.
Despite its simple composition, the material exhibits significant structural complexity, as evidenced by the large number of reported configurations across various databases. Its near-hull thermodynamic stability suggests that it is a viable candidate for synthesis and further experimental investigation.
Key Properties
Cross-validated computational properties for BCl, 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 BCl. 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 BCl, 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. |
|---|---|---|---|---|---|
| Pa-3 (No. 205) | cubic | 0.00 | 0.0114 | -5.208 | 1.84 |
| P212121 (No. 19) | orthorhombic | 0.90 | 0.0995 | -5.120 | 1.50 |
| — | — | 0.90 | 0.1042 | -0.729 | — |
| P42/nmc (No. 137) | tetragonal | 3.32 | 0.2811 | -4.939 | 1.38 |
| — | — | 3.18 | 0.2875 | -0.545 | — |
| P42/nmc (No. 137) | tetragonal | 3.06 | 0.2933 | -0.345 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.3881 | -0.250 | — |
| Cm (No. 8) | monoclinic | 0.03 | 0.7167 | -4.503 | 1.07 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.8354 | 0.197 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 2.0739 | 1.436 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 2.1618 | 1.524 | — |
| — | — | 0.22 | 2.1846 | 1.352 | — |
Applications
Where BCl is used.
Frequently Asked Questions
Common questions about BCl, answered from cross-validated data.
What is BCl?
BCl is a wide-band-gap insulating compound formed from boron and chlorine that shows promise for synthesis due to its near-hull thermodynamic stability.
What is BCl used for?
What is the band gap of BCl?
Is BCl a metal, semiconductor, or insulator?
Is BCl thermodynamically stable?
What is the crystal structure of BCl?
What is the density of BCl?
How many polymorphs of BCl are known?
What elements does BCl contain?
Where does the data for BCl come from?
How It Compares
As a unique binary system, BCl occupies a distinct niche in materials science. Without direct structural siblings in this specific class, it serves as a primary reference point for studying the bonding interactions between boron and halogens in solid-state configurations.
Data sources & attribution
- 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)
- 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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