C4H12N4O11U
C4H12N4O11U is a semiconducting uranium-based coordination compound that exists in a metastable state.
About C4H12N4O11U
C4H12N4O11U is a complex uranium-containing compound characterized by its semiconducting electronic nature. As a material that resides above the thermodynamic hull, it represents a metastable phase that offers unique insights into the coordination chemistry of actinide complexes.
Due to its specific chemical composition, this compound is primarily of interest in fundamental materials research and coordination chemistry studies. Its existence as a reported structure underscores the diversity of uranium-based molecular architectures available for scientific investigation.
Key Properties
Cross-validated computational properties for C4H12N4O11U, 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 C4H12N4O11U. 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 C4H12N4O11U, 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 | 2.41 | 0.4972 | -6.432 | 2.27 |
| — | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.62 |
Applications
Where C4H12N4O11U is used.
Frequently Asked Questions
Common questions about C4H12N4O11U, answered from cross-validated data.
What is C4H12N4O11U?
C4H12N4O11U is a semiconducting uranium-based coordination compound that exists in a metastable state.
What is C4H12N4O11U used for?
What is the band gap of C4H12N4O11U?
Is C4H12N4O11U a metal, semiconductor, or insulator?
Is C4H12N4O11U thermodynamically stable?
What is the crystal structure of C4H12N4O11U?
What is the density of C4H12N4O11U?
How many polymorphs of C4H12N4O11U are known?
What elements does C4H12N4O11U contain?
Where does the data for C4H12N4O11U come from?
How It Compares
As a unique uranium-based complex, this compound serves as a distinct entry in the study of actinide-organic frameworks, providing a specific data point for researchers exploring the stability and structural formation of heavy metal complexes.
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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