C6H19N7O4
C6H19N7O4 is a metastable, wide-band-gap insulating compound composed of carbon, hydrogen, nitrogen, and oxygen.
About C6H19N7O4
C6H19N7O4 is a complex organic-based compound characterized by its wide-band-gap insulating electronic profile. Its structural arrangement reflects a delicate balance of atomic interactions, positioning it as a metastable material within its chemical family.
This compound is of interest to researchers exploring specialized molecular architectures where insulating properties are required. Due to its metastable nature, it represents a unique subject for studies focused on structural stability and phase transitions in organic-inorganic hybrid systems.
Key Properties
Cross-validated computational properties for C6H19N7O4, 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 C6H19N7O4. 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 C6H19N7O4, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 4.79 | 0.0484 | -6.107 | 1.14 |
| — | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.61 |
Frequently Asked Questions
Common questions about C6H19N7O4, answered from cross-validated data.
What is C6H19N7O4?
C6H19N7O4 is a metastable, wide-band-gap insulating compound composed of carbon, hydrogen, nitrogen, and oxygen.
What is the band gap of C6H19N7O4?
Is C6H19N7O4 a metal, semiconductor, or insulator?
Is C6H19N7O4 thermodynamically stable?
What is the crystal structure of C6H19N7O4?
What is the density of C6H19N7O4?
How many polymorphs of C6H19N7O4 are known?
What elements does C6H19N7O4 contain?
Where does the data for C6H19N7O4 come from?
How It Compares
As a singular entry in this dataset, C6H19N7O4 serves as a benchmark for understanding metastable, wide-gap organic insulators. It provides a distinct reference point for future studies that may seek to synthesize or characterize similar complex molecular structures.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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