C20H8Ce4Na8O44
This compound is a complex organometallic coordination structure containing cerium, sodium, and organic ligands. It is primarily utilized in advanced chemical research for exploring structural chemistry and the coordination properties of lanthanide-based frameworks.
CCeHNaO
Overview
Key Properties
Cross-validated computational properties for C20H8Ce4Na8O44, 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.
0.20 eV
Range across DFT structures
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.
0.034 eV/atom
Best (lowest) across sources
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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for C20H8Ce4Na8O44, 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 | 0.20 | 0.0342 | -7.489 | 2.58 |
| — | — | — | — | — | 2.57 |
| No. 0 | unknown | — | — | — | 0.66 |
Uses
Applications
Where C20H8Ce4Na8O44 is used.
Chemical researchCoordination chemistry studiesMaterials science exploration
Reference
Frequently Asked Questions
Common questions about C20H8Ce4Na8O44, answered from cross-validated data.
What is C20H8Ce4Na8O44?
This compound is a complex organometallic coordination structure containing cerium, sodium, and organic ligands. It is primarily utilized in advanced chemical research for exploring structural chemistry and the coordination properties of lanthanide-based frameworks.
What is C20H8Ce4Na8O44 used for?
C20H8Ce4Na8O44 is used in chemical research, coordination chemistry studies, and materials science exploration.
What is the band gap of C20H8Ce4Na8O44?
C20H8Ce4Na8O44 has a DFT-computed band gap of 0.20 eV across 3 reported structures.
Is C20H8Ce4Na8O44 a metal, semiconductor, or insulator?
With a band gap up to 0.20 eV it is a semiconductor.
Is C20H8Ce4Na8O44 thermodynamically stable?
C20H8Ce4Na8O44 has a lowest energy above hull of 0.034 eV/atom (metastable).
What is the crystal structure of C20H8Ce4Na8O44?
The lowest-energy reported polymorph of C20H8Ce4Na8O44 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of C20H8Ce4Na8O44?
The computed density of the ground-state structure of C20H8Ce4Na8O44 is 2.58 g/cm³.
How many polymorphs of C20H8Ce4Na8O44 are known?
3 structures of C20H8Ce4Na8O44 are reported across 3 databases, spanning 2 distinct space groups.
What elements does C20H8Ce4Na8O44 contain?
C20H8Ce4Na8O44 contains C, Ce, H, Na, and O (5 elements).
Where does the data for C20H8Ce4Na8O44 come from?
C20H8Ce4Na8O44 data is cross-referenced from materials_project, omat24, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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