ClO5U
ClO5U is a semiconducting uranium oxychloride compound that exists in a metastable state.
About ClO5U
ClO5U is a complex inorganic compound containing uranium, chlorine, and oxygen. As a semiconducting material, it represents an interesting subject for fundamental research into the electronic behavior of actinide-based oxyhalides.
Due to its position above the thermodynamic hull, this compound is considered metastable, suggesting that its synthesis and preservation require specific experimental conditions. It remains a rare entry in materials databases, highlighting the ongoing exploration of uranium-based chemical spaces.
Key Properties
Cross-validated computational properties for ClO5U, 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 ClO5U. 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 ClO5U, 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 | 0.19 | 0.3533 | -7.273 | 3.85 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.4881 | -7.139 | 4.20 |
| P21/c (No. 14) | monoclinic | 0.22 | 0.6353 | -6.991 | 4.63 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.7888 | -6.838 | 4.63 |
| P21/c (No. 14) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.02 |
Applications
Where ClO5U is used.
Frequently Asked Questions
Common questions about ClO5U, answered from cross-validated data.
What is ClO5U?
ClO5U is a semiconducting uranium oxychloride compound that exists in a metastable state.
What is ClO5U used for?
What is the band gap of ClO5U?
Is ClO5U a metal, semiconductor, or insulator?
Is ClO5U thermodynamically stable?
What is the crystal structure of ClO5U?
What is the density of ClO5U?
How many polymorphs of ClO5U are known?
What elements does ClO5U contain?
Where does the data for ClO5U come from?
How It Compares
As a unique uranium-based oxychloride, ClO5U serves as a distinct case study within the broader landscape of actinide chemistry, where structural diversity is often limited by the complex coordination requirements of the uranium center.
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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