CaUO4
CaUO4 is a stable, semiconducting calcium uranate compound used in fundamental materials research.
About CaUO4
CaUO4 is a thermodynamically stable inorganic compound composed of calcium, uranium, and oxygen. As a semiconducting material, it represents a significant structural member within the broader family of uranate compounds, characterized by its presence on the convex hull of stability.
Its structural diversity is evidenced by numerous reported configurations across multiple databases, making it a subject of interest for fundamental materials science studies. These properties suggest potential utility in specialized electronic or catalytic applications where stable uranium-based oxides are required.
Key Properties
Cross-validated computational properties for CaUO4, 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 CaUO4. 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 CaUO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.12 | 0.0000 | -3.339 | — |
| R-3m (No. 166) | trigonal | 2.34 | 0.0000 | -3.496 | — |
| R-3m (No. 166) | trigonal | 2.12 | 0.0000 | -9.210 | 7.44 |
| R-3m (No. 166) | trigonal | 2.32 | 0.0004 | -3.496 | — |
| P4/mmm (No. 123) | tetragonal | 1.33 | 0.0747 | -3.421 | — |
| P4/mmm (No. 123) | tetragonal | 0.89 | 0.0865 | -9.124 | 7.50 |
| C2/m (No. 12) | monoclinic | 1.78 | 0.2956 | -8.915 | 7.86 |
| Pm-3m (No. 221) | cubic | — | — | — | 7.36 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 7.90 |
| R-3m (No. 166) | trigonal | — | — | — | 7.64 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 7.66 |
| R-3m (No. 166) | trigonal | — | — | — | 7.27 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaUO4.
Applications
Where CaUO4 is used.
Frequently Asked Questions
Common questions about CaUO4, answered from cross-validated data.
What is CaUO4?
CaUO4 is a stable, semiconducting calcium uranate compound used in fundamental materials research.
What is CaUO4 used for?
What is the band gap of CaUO4?
Is CaUO4 a metal, semiconductor, or insulator?
Is CaUO4 thermodynamically stable?
What is the crystal structure of CaUO4?
What is the density of CaUO4?
How many polymorphs of CaUO4 are known?
How is CaUO4 synthesized?
What elements does CaUO4 contain?
Where does the data for CaUO4 come from?
How It Compares
As a stable uranate, CaUO4 serves as a key representative of its class, providing a benchmark for structural and electronic behavior in calcium-containing uranium oxides.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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