Ca3UO6
calcium uranate
This compound is a complex oxide containing calcium and uranium. It is primarily studied in the context of solid-state chemistry and materials science for its structural properties and potential roles in nuclear fuel research.
CaOU
Overview
Key Properties
Cross-validated computational properties for Ca3UO6, 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.
2.15–2.26 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
11
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ca3UO6, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 2.26 | 0.0000 | -8.319 | 4.93 |
| P21/c (No. 14) | monoclinic | 2.15 | 0.0377 | -8.282 | 5.36 |
| P21 (No. 4) | monoclinic | 2.20 | 0.0387 | -8.281 | 5.22 |
| R-3 (No. 148) | — | — | — | — | — |
| R-3 (No. 148) | Trigonal | — | — | — | 4.83 |
| R-3 (No. 148) | Trigonal | — | — | — | 5.01 |
| P21/c (No. 14) | Monoclinic | — | — | — | 5.20 |
| P21/c (No. 14) | Monoclinic | — | — | — | 5.29 |
| R-3 (No. 148) | Trigonal | — | — | — | 4.91 |
| P21/c (No. 14) | Monoclinic | — | — | — | 5.41 |
| P21/c (No. 14) | — | — | — | — | — |
Uses
Applications
Where Ca3UO6 is used.
nuclear materials researchsolid-state chemistry studiescatalysis research
Reference
Frequently Asked Questions
Common questions about Ca3UO6, answered from cross-validated data.
What is Ca3UO6?
This compound is a complex oxide containing calcium and uranium. It is primarily studied in the context of solid-state chemistry and materials science for its structural properties and potential roles in nuclear fuel research.
More questions
What is Ca3UO6 used for?
Ca3UO6 is used in nuclear materials research, solid-state chemistry studies, and catalysis research.
What is the band gap of Ca3UO6?
Ca3UO6 has a DFT-computed band gap of 2.15–2.26 eV across 11 reported structures.
Is Ca3UO6 a metal, semiconductor, or insulator?
With a band gap up to 2.26 eV it is a semiconductor.
Is Ca3UO6 thermodynamically stable?
Yes — Ca3UO6 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ca3UO6?
The lowest-energy reported polymorph of Ca3UO6 is trigonal symmetry, space group R-3 (No. 148).
What is the density of Ca3UO6?
The computed density of the ground-state structure of Ca3UO6 is 4.93 g/cm³.
How many polymorphs of Ca3UO6 are known?
11 structures of Ca3UO6 are reported across 3 databases, spanning 3 distinct space groups.
What elements does Ca3UO6 contain?
Ca3UO6 contains Ca, O, and U (3 elements).
Where does the data for Ca3UO6 come from?
Ca3UO6 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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