B4C4H20N8
B4C4H20N8 is a wide-band-gap insulating compound containing boron, carbon, hydrogen, and nitrogen that exists as a metastable phase.
About B4C4H20N8
B4C4H20N8 is an insulating, wide-band-gap material composed of boron, carbon, hydrogen, and nitrogen. Its electronic structure suggests it acts as a dielectric, though its thermodynamic profile indicates it resides above the stability hull, marking it as a metastable species requiring specific synthesis conditions.
Due to its unique elemental composition, this compound serves as a subject of interest for fundamental materials research. Its limited structural data highlights the complexities involved in characterizing high-energy or metastable molecular frameworks within this chemical space.
Key Properties
Cross-validated computational properties for B4C4H20N8, 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.
Reported Structures
Lowest-energy structures reported for B4C4H20N8, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 5.47 | 0.1971 | -5.893 | 1.01 |
| I41/amd (No. 141) | tetragonal | — | — | — | 0.08 |
| Pna21 (No. 33) | — | — | — | — | — |
Frequently Asked Questions
Common questions about B4C4H20N8, answered from cross-validated data.
What is B4C4H20N8?
B4C4H20N8 is a wide-band-gap insulating compound containing boron, carbon, hydrogen, and nitrogen that exists as a metastable phase.
What is the band gap of B4C4H20N8?
Is B4C4H20N8 a metal, semiconductor, or insulator?
Is B4C4H20N8 thermodynamically stable?
What is the crystal structure of B4C4H20N8?
What is the density of B4C4H20N8?
How many polymorphs of B4C4H20N8 are known?
What elements does B4C4H20N8 contain?
Where does the data for B4C4H20N8 come from?
How It Compares
As a singular entry in this dataset, B4C4H20N8 represents a specialized niche in material science. Unlike more common, thermodynamically stable phases, this compound provides a unique case study for understanding the synthesis and structural behavior of metastable boron-nitrogen-carbon systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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