RbCa2Ta3O10
RbCa2Ta3O10 is a metastable, semiconducting layered oxide used primarily in advanced materials research and solid-state synthesis.
About RbCa2Ta3O10
RbCa2Ta3O10 is a complex oxide featuring a layered arrangement of calcium, tantalum, and oxygen atoms balanced by rubidium cations. As a semiconducting material, it represents an interesting subject for studies into ion-exchangeable perovskite-related structures.
Because it exists in a metastable state, this compound is primarily utilized in fundamental materials research where structural synthesis and chemical modification are key. Its unique atomic framework allows for the exploration of new pathways in solid-state chemistry and potential applications in photocatalysis or dielectric development.
Key Properties
Cross-validated computational properties for RbCa2Ta3O10, aggregated across 2 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 RbCa2Ta3O10. 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 RbCa2Ta3O10, 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. |
|---|---|---|---|---|---|
| P4/mmm (No. 123) | tetragonal | 2.20 | 0.0270 | -8.945 | 6.06 |
| — | — | 2.37 | 0.0301 | -3.150 | — |
| P4/mmm (No. 123) | tetragonal | 2.23 | 0.0360 | -3.111 | — |
| P4/mmm (No. 123) | tetragonal | — | — | — | 6.44 |
Synthesis Routes
Literature-extracted synthesis procedures targeting RbCa2Ta3O10.
Applications
Where RbCa2Ta3O10 is used.
Frequently Asked Questions
Common questions about RbCa2Ta3O10, answered from cross-validated data.
What is RbCa2Ta3O10?
RbCa2Ta3O10 is a metastable, semiconducting layered oxide used primarily in advanced materials research and solid-state synthesis.
What is RbCa2Ta3O10 used for?
What is the band gap of RbCa2Ta3O10?
Is RbCa2Ta3O10 a metal, semiconductor, or insulator?
Is RbCa2Ta3O10 thermodynamically stable?
What is the crystal structure of RbCa2Ta3O10?
What is the density of RbCa2Ta3O10?
How many polymorphs of RbCa2Ta3O10 are known?
How is RbCa2Ta3O10 synthesized?
What elements does RbCa2Ta3O10 contain?
Where does the data for RbCa2Ta3O10 come from?
How It Compares
As a specialized ternary oxide, RbCa2Ta3O10 serves as a foundational example of layered perovskite-like structures. It functions as a precursor for creating diverse derivative materials through topochemical reactions, highlighting its utility as a versatile building block in the design of functional inorganic solids.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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