C8H44B40
bis-o-carborane
This compound belongs to the class of polyhedral boron-carbon clusters known as carboranes. It is primarily utilized in advanced materials research for its high thermal stability and unique structural properties.
BCH
Overview
Key Properties
Cross-validated computational properties for C8H44B40, 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.
5.75–6.04 eV
Range across DFT structures
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.
0.010 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
8
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for C8H44B40, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 5.75 | 0.0100 | -5.841 | 1.08 |
| C2/c (No. 15) | monoclinic | 6.04 | 0.0572 | -5.794 | 0.98 |
| No. 0 | unknown | — | — | — | 0.27 |
| No. 0 | unknown | — | — | — | 0.14 |
| — | — | — | — | — | 0.99 |
| — | — | — | — | — | 0.95 |
| No. 0 | unknown | — | — | — | 0.28 |
| — | — | — | — | — | 0.99 |
Uses
Applications
Where C8H44B40 is used.
Polymer synthesisNeutron capture therapy researchHigh-performance material developmentCatalysis
Reference
Frequently Asked Questions
Common questions about C8H44B40, answered from cross-validated data.
What is C8H44B40?
This compound belongs to the class of polyhedral boron-carbon clusters known as carboranes. It is primarily utilized in advanced materials research for its high thermal stability and unique structural properties.
More questions
What is C8H44B40 used for?
C8H44B40 is used in polymer synthesis, neutron capture therapy research, high-performance material development, and catalysis.
What is the band gap of C8H44B40?
C8H44B40 has a DFT-computed band gap of 5.75–6.04 eV across 8 reported structures.
Is C8H44B40 a metal, semiconductor, or insulator?
With a wide band gap up to 6.04 eV it is an insulator / wide-band-gap material.
Is C8H44B40 thermodynamically stable?
C8H44B40 has a lowest energy above hull of 0.010 eV/atom (near hull (likely stable)).
What is the crystal structure of C8H44B40?
The lowest-energy reported polymorph of C8H44B40 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of C8H44B40?
The computed density of the ground-state structure of C8H44B40 is 1.08 g/cm³.
How many polymorphs of C8H44B40 are known?
8 structures of C8H44B40 are reported across 3 databases, spanning 3 distinct space groups.
What elements does C8H44B40 contain?
C8H44B40 contains B, C, and H (3 elements).
Where does the data for C8H44B40 come from?
C8H44B40 data is cross-referenced from materials_project, cod, omat24.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
Analyze C8H44B40 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →