Nd3TaO7
Nd3TaO7 is a thermodynamically stable, insulating perovskite oxide used in advanced materials research.
About Nd3TaO7
Nd3TaO7 is a complex oxide belonging to the perovskite family, characterized by its robust thermodynamic stability. As a wide-gap insulator, it maintains structural integrity under various conditions, making it a subject of significant interest for researchers investigating high-performance dielectric and ceramic materials. Its structural versatility is evidenced by multiple reported configurations across major material databases. This compound is primarily utilized in materials science research to explore the fundamental properties of rare-earth tantalate systems and their potential for specialized electronic or thermal applications. Its stable nature ensures that it remains a reliable candidate for further experimental characterization in the development of next-generation oxide electronics.
Key Properties
Cross-validated computational properties for Nd3TaO7, 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 Nd3TaO7. 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 Nd3TaO7, 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. |
|---|---|---|---|---|---|
| — | — | 3.63 | 0.0000 | -3.575 | — |
| Cmcm (No. 63) | orthorhombic | 3.47 | 0.0000 | -9.274 | 7.54 |
| Cmcm (No. 63) | orthorhombic | 3.39 | 0.0000 | -3.554 | — |
| Cmcm (No. 63) | orthorhombic | 3.41 | 0.0020 | -9.272 | 7.63 |
| — | — | 3.43 | 0.0196 | -3.556 | — |
| C2221 (No. 20) | orthorhombic | — | — | — | 7.62 |
| Pnma (No. 62) | orthorhombic | — | — | — | 7.64 |
| Pnma (No. 62) | orthorhombic | — | — | — | 7.69 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 8.09 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 7.48 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 7.73 |
Applications
Where Nd3TaO7 is used.
Frequently Asked Questions
Common questions about Nd3TaO7, answered from cross-validated data.
What is Nd3TaO7?
Nd3TaO7 is a thermodynamically stable, insulating perovskite oxide used in advanced materials research.
What is Nd3TaO7 used for?
What is the band gap of Nd3TaO7?
Is Nd3TaO7 a metal, semiconductor, or insulator?
Is Nd3TaO7 thermodynamically stable?
What is the crystal structure of Nd3TaO7?
What is the density of Nd3TaO7?
How many polymorphs of Nd3TaO7 are known?
What elements does Nd3TaO7 contain?
Where does the data for Nd3TaO7 come from?
How It Compares
Within the perovskite oxides class.
Unlike the highly conductive or magnetic transition-metal perovskites such as LaNiO3 and LaMnO3, Nd3TaO7 is defined by its wide-gap insulating behavior. While many members of this class, including BaTiO3 and BiFeO3, are widely recognized for their ferroelectric or multiferroic properties, Nd3TaO7 occupies a niche as a stable, insulating structural framework that contrasts with the more electronically active lanthanum-based perovskites like LaFeO3 or LaCoO3.
Related Compounds
Other Perovskite Oxides in the database.
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)
- 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)
- 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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