BNCl2
BNCl2 is a metastable nitride semiconductor compound composed of boron, nitrogen, and chlorine that is primarily of interest for fundamental materials research.
About BNCl2
BNCl2 is a specialized compound within the nitride semiconductor family, characterized by its unique incorporation of chlorine into a boron-nitrogen framework. Its electronic structure suggests semiconducting behavior, positioning it as an intriguing subject for fundamental studies in materials science.
Despite its existence in multiple structural configurations across databases, the compound is identified as being above the thermodynamic hull. This indicates that it is likely unstable under ambient conditions, representing a challenging but scientifically valuable phase for researchers investigating metastable materials.
Key Properties
Cross-validated computational properties for BNCl2, aggregated across 3 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 BNCl2. 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 BNCl2, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 2.60 | 0.2798 | -0.592 | — |
| — | — | 2.81 | 0.2801 | -0.781 | — |
| R3 (No. 146) | trigonal | 2.68 | 0.2868 | -0.585 | — |
| R3 (No. 146) | trigonal | 2.84 | 0.3357 | -5.543 | 1.78 |
| R3 (No. 146) | trigonal | — | — | — | 2.04 |
| P-1 (No. 2) | triclinic | — | — | — | 2.65 |
| P-1 (No. 2) | triclinic | — | — | — | 2.00 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.91 |
| R-3 (No. 148) | trigonal | — | — | — | 2.05 |
Applications
Where BNCl2 is used.
Frequently Asked Questions
Common questions about BNCl2, answered from cross-validated data.
What is BNCl2?
BNCl2 is a metastable nitride semiconductor compound composed of boron, nitrogen, and chlorine that is primarily of interest for fundamental materials research.
What is BNCl2 used for?
What is the band gap of BNCl2?
Is BNCl2 a metal, semiconductor, or insulator?
Is BNCl2 thermodynamically stable?
What is the crystal structure of BNCl2?
How many polymorphs of BNCl2 are known?
What elements does BNCl2 contain?
Where does the data for BNCl2 come from?
How It Compares
Within the nitride semiconductors class.
Unlike the highly stable and technologically ubiquitous members of the nitride class such as GaN or BN, BNCl2 occupies a more precarious position in the phase space. While GaN and AlN are prized for their robust performance in optoelectronics, BNCl2 serves as a theoretical and experimental outlier that highlights the structural diversity possible when incorporating halides into nitride semiconductor lattices.
Related Compounds
Other Nitride Semiconductors in the database.
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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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