Lu3TaO7
Lu3TaO7 is a wide-band-gap insulating oxide that is theoretically stable and structurally diverse.
About Lu3TaO7
Lu3TaO7 is a complex oxide composed of lutetium, tantalum, and oxygen. As a wide-band-gap insulator, it exhibits electronic properties characteristic of highly stable dielectric materials, making it a subject of interest for specialized structural and electronic applications.
Given its near-hull thermodynamic stability, this compound is considered a promising candidate for experimental synthesis. Its structural diversity, evidenced by multiple reported configurations across databases, suggests a flexible lattice capable of accommodating various processing conditions.
Key Properties
Cross-validated computational properties for Lu3TaO7, 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 Lu3TaO7. 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 Lu3TaO7, 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. |
|---|---|---|---|---|---|
| C2221 (No. 20) | orthorhombic | 3.33 | 0.0247 | -9.358 | 9.68 |
| Pnma (No. 62) | orthorhombic | 3.51 | 0.0421 | -9.341 | 9.60 |
| Cmcm (No. 63) | orthorhombic | 3.44 | 0.0482 | -3.682 | — |
| Cmcm (No. 63) | orthorhombic | 3.37 | 0.0603 | -9.322 | 9.65 |
| C2221 (No. 20) | orthorhombic | — | — | — | 9.68 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 9.65 |
| C2221 (No. 20) | orthorhombic | — | — | — | 10.27 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 10.43 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 9.95 |
| C2221 (No. 20) | orthorhombic | — | — | — | 9.91 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Lu3TaO7.
Applications
Where Lu3TaO7 is used.
Frequently Asked Questions
Common questions about Lu3TaO7, answered from cross-validated data.
What is Lu3TaO7?
Lu3TaO7 is a wide-band-gap insulating oxide that is theoretically stable and structurally diverse.
What is Lu3TaO7 used for?
What is the band gap of Lu3TaO7?
Is Lu3TaO7 a metal, semiconductor, or insulator?
Is Lu3TaO7 thermodynamically stable?
What is the crystal structure of Lu3TaO7?
What is the density of Lu3TaO7?
How many polymorphs of Lu3TaO7 are known?
How is Lu3TaO7 synthesized?
What elements does Lu3TaO7 contain?
Where does the data for Lu3TaO7 come from?
How It Compares
As a unique oxide in its class, Lu3TaO7 serves as a representative example of rare-earth tantalate systems that balance structural complexity with thermodynamic viability. It occupies a distinct niche where its insulating nature and stability profile allow it to be evaluated for high-performance ceramic roles where traditional oxides might fail.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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