C5H24Na6O27U
C5H24Na6O27U is a metastable, semiconducting uranium coordination compound used primarily for fundamental materials research.
About C5H24Na6O27U
C5H24Na6O27U is a complex uranium-bearing compound characterized by its semiconducting electronic nature. As a metastable material, it represents a unique structural arrangement that offers insights into the coordination chemistry of actinide complexes within organic-inorganic frameworks.
Its significance lies in the study of uranium behavior in synthetic crystalline environments. While its metastable status suggests sensitivity to synthesis conditions, it serves as a valuable subject for investigating the fundamental electronic and structural properties of uranium-based coordination compounds.
Key Properties
Cross-validated computational properties for C5H24Na6O27U, 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 C5H24Na6O27U. 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 C5H24Na6O27U, 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 | 0.39 | 0.0565 | -6.103 | 2.31 |
| No. 0 | unknown | — | — | — | 1.19 |
| — | — | — | — | — | — |
Applications
Where C5H24Na6O27U is used.
Frequently Asked Questions
Common questions about C5H24Na6O27U, answered from cross-validated data.
What is C5H24Na6O27U?
C5H24Na6O27U is a metastable, semiconducting uranium coordination compound used primarily for fundamental materials research.
What is C5H24Na6O27U used for?
What is the band gap of C5H24Na6O27U?
Is C5H24Na6O27U a metal, semiconductor, or insulator?
Is C5H24Na6O27U thermodynamically stable?
What is the crystal structure of C5H24Na6O27U?
What is the density of C5H24Na6O27U?
How many polymorphs of C5H24Na6O27U are known?
What elements does C5H24Na6O27U contain?
Where does the data for C5H24Na6O27U come from?
How It Compares
As a specialized uranium complex, this compound occupies a distinct niche in materials research. Without direct structural analogs in its immediate class, it serves as a primary reference point for understanding the stability and electronic behavior of complex hydrated sodium-uranium systems.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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