C8H16N16
octanitrocubane · ONC
Octanitrocubane is a highly dense, polycyclic energetic material derived from the cubane molecule. It is primarily researched for its potential as a powerful explosive due to its unique cage-like molecular structure.
CHN
Overview
Key Properties
Cross-validated computational properties for octanitrocubane, 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.
4.71–4.86 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.
0.139 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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
15
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for C8H16N16, 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 | 4.71 | 0.1390 | -6.717 | 1.24 |
| Pbca (No. 61) | orthorhombic | 4.86 | 0.1874 | -6.668 | 1.29 |
| Pbca (No. 61) | — | — | — | — | — |
| P21/c (No. 14) | — | — | — | — | — |
| P21/c (No. 14) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.33 |
| No. 0 | unknown | — | — | — | 0.33 |
| No. 0 | unknown | — | — | — | 0.17 |
| No. 0 | unknown | — | — | — | 0.21 |
| No. 0 | unknown | — | — | — | 0.34 |
| No. 0 | unknown | — | — | — | 0.40 |
| No. 0 | unknown | — | — | — | 0.39 |
Uses
Applications
Where octanitrocubane is used.
high-performance explosivespropellantsdefense research
Reference
Frequently Asked Questions
Common questions about octanitrocubane, answered from cross-validated data.
What is C8H16N16?
Octanitrocubane is a highly dense, polycyclic energetic material derived from the cubane molecule. It is primarily researched for its potential as a powerful explosive due to its unique cage-like molecular structure.
What is C8H16N16 used for?
octanitrocubane (C8H16N16) is used in high-performance explosives, propellants, and defense research.
What is the band gap of C8H16N16?
octanitrocubane (C8H16N16) has a DFT-computed band gap of 4.71–4.86 eV across 15 reported structures.
Is C8H16N16 a metal, semiconductor, or insulator?
With a wide band gap up to 4.86 eV it is an insulator / wide-band-gap material.
Is C8H16N16 thermodynamically stable?
octanitrocubane (C8H16N16) has a lowest energy above hull of 0.139 eV/atom (above hull).
What is the crystal structure of C8H16N16?
The lowest-energy reported polymorph of octanitrocubane (C8H16N16) is monoclinic symmetry, space group P21/c (No. 14).
What is the density of C8H16N16?
The computed density of the ground-state structure of octanitrocubane (C8H16N16) is 1.24 g/cm³.
How many polymorphs of C8H16N16 are known?
15 structures of C8H16N16 are reported across 3 databases, spanning 3 distinct space groups.
What elements does C8H16N16 contain?
octanitrocubane (C8H16N16) contains C, H, and N (3 elements).
Where does the data for C8H16N16 come from?
C8H16N16 data is cross-referenced from materials_project, aflow, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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