C3H2N2O3
C3H2N2O3 is a metastable organic semiconductor composed of carbon, hydrogen, nitrogen, and oxygen.
About C3H2N2O3
C3H2N2O3 is a complex organic compound characterized by its semiconducting electronic nature. As a metastable material, it represents a unique structural configuration that offers intriguing possibilities for researchers investigating specialized molecular frameworks. Its composition of carbon, hydrogen, nitrogen, and oxygen positions it as a subject of interest for fundamental studies in organic electronics.
Because of its specific structural arrangement, this compound serves as a valuable case study in the behavior of metastable organic systems. It is primarily utilized in experimental settings where the interplay between molecular geometry and electronic transport is a key focus of investigation.
Key Properties
Cross-validated computational properties for C3H2N2O3, 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 C3H2N2O3. 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 C3H2N2O3, 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 | 2.73 | 0.0878 | -7.520 | 1.55 |
| No. 0 | unknown | — | — | — | 0.43 |
| — | — | — | — | — | — |
Applications
Where C3H2N2O3 is used.
Frequently Asked Questions
Common questions about C3H2N2O3, answered from cross-validated data.
What is C3H2N2O3?
C3H2N2O3 is a metastable organic semiconductor composed of carbon, hydrogen, nitrogen, and oxygen.
What is C3H2N2O3 used for?
What is the band gap of C3H2N2O3?
Is C3H2N2O3 a metal, semiconductor, or insulator?
Is C3H2N2O3 thermodynamically stable?
What is the crystal structure of C3H2N2O3?
What is the density of C3H2N2O3?
How many polymorphs of C3H2N2O3 are known?
What elements does C3H2N2O3 contain?
Where does the data for C3H2N2O3 come from?
How It Compares
As a unique organic compound with limited structural analogs in this context, C3H2N2O3 serves as a distinct example of metastable semiconducting materials, providing a specialized reference point for future studies in this chemical space.
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).
- alexandria — Data from alexandria.
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