C4H20N12
C4H20N12 is a wide-band-gap insulating molecular compound characterized by a high nitrogen content and potential for experimental synthesis.
About C4H20N12
C4H20N12 is an insulating, nitrogen-rich molecular compound characterized by a wide electronic band gap. Its structural profile suggests a system that is near the thermodynamic hull, indicating that it is a viable candidate for experimental synthesis and further characterization in materials science laboratories. The compound's high nitrogen content makes it a subject of interest for exploring energetic or specialized chemical frameworks. With multiple reported structural configurations, it offers a versatile platform for investigating how molecular arrangements influence the physical properties of nitrogen-heavy solids.
Key Properties
Cross-validated computational properties for C4H20N12, 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 C4H20N12, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 4.43 | 0.0089 | -6.045 | 1.30 |
| P212121 (No. 19) | orthorhombic | 4.31 | 0.0653 | -5.988 | 1.16 |
| P212121 (No. 19) | — | — | — | — | — |
| Pbca (No. 61) | orthorhombic | — | — | — | 0.16 |
| Pbca (No. 61) | orthorhombic | — | — | — | 0.16 |
Applications
Where C4H20N12 is used.
Frequently Asked Questions
Common questions about C4H20N12, answered from cross-validated data.
What is C4H20N12?
C4H20N12 is a wide-band-gap insulating molecular compound characterized by a high nitrogen content and potential for experimental synthesis.
What is C4H20N12 used for?
What is the band gap of C4H20N12?
Is C4H20N12 a metal, semiconductor, or insulator?
Is C4H20N12 thermodynamically stable?
What is the crystal structure of C4H20N12?
What is the density of C4H20N12?
How many polymorphs of C4H20N12 are known?
What elements does C4H20N12 contain?
Where does the data for C4H20N12 come from?
How It Compares
As a unique nitrogen-rich molecular solid, this compound serves as a distinct entry point for studying high-density nitrogen frameworks, standing as a primary example of how complex organic-like molecular assemblies can maintain stability within the solid state.
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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