NdTaO4
NdTaO4 is a stable, insulating perovskite-related oxide used in advanced materials research for its robust structural properties.
About NdTaO4
NdTaO4 is a thermodynamically stable oxide belonging to the perovskite-related family. As a wide-gap insulator, it exhibits robust electronic properties that make it a subject of interest for structural and functional material studies. Its presence on the convex hull suggests high stability, which is critical for long-term performance in demanding environments. The compound is characterized by its structural versatility, evidenced by its appearance in multiple distinct crystallographic configurations across research databases. This structural diversity allows researchers to tune its properties for specific technological needs, particularly where insulating behavior is paramount. It serves as an essential building block for understanding complex oxide systems and their potential in electronic and ceramic applications.
Key Properties
Cross-validated computational properties for NdTaO4, 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 NdTaO4. 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 NdTaO4, 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. |
|---|---|---|---|---|---|
| — | — | 4.17 | 0.0000 | -3.498 | — |
| P2/c (No. 13) | monoclinic | 4.01 | 0.0000 | -3.448 | — |
| P2/c (No. 13) | monoclinic | 3.92 | 0.0000 | -9.748 | 8.13 |
| — | — | 4.12 | 0.0001 | -3.498 | — |
| C2/c (No. 15) | monoclinic | 4.03 | 0.0031 | -9.745 | 8.12 |
| C2/c (No. 15) | monoclinic | 4.04 | 0.0051 | -3.443 | — |
| — | — | 4.22 | 0.0054 | -3.493 | — |
| P21/c (No. 14) | monoclinic | 3.62 | 0.0144 | -3.434 | — |
| P21/c (No. 14) | monoclinic | 3.59 | 0.0152 | -9.733 | 8.13 |
| — | — | 3.77 | 0.0166 | -3.482 | — |
| — | — | 4.77 | 0.0764 | -3.422 | — |
| — | — | 2.84 | 0.2226 | -3.276 | — |
Applications
Where NdTaO4 is used.
Frequently Asked Questions
Common questions about NdTaO4, answered from cross-validated data.
What is NdTaO4?
NdTaO4 is a stable, insulating perovskite-related oxide used in advanced materials research for its robust structural properties.
What is NdTaO4 used for?
What is the band gap of NdTaO4?
Is NdTaO4 a metal, semiconductor, or insulator?
Is NdTaO4 thermodynamically stable?
What is the crystal structure of NdTaO4?
What is the density of NdTaO4?
How many polymorphs of NdTaO4 are known?
What elements does NdTaO4 contain?
Where does the data for NdTaO4 come from?
How It Compares
Within the perovskite oxides class.
Unlike the highly conductive or magnetic members of the perovskite class like LaNiO3 or LaMnO3, NdTaO4 is defined by its insulating electronic character. While materials such as BaTiO3 are widely utilized for their ferroelectric properties, NdTaO4 distinguishes itself through its stability and distinct structural framework, positioning it as a specialized candidate for applications where high-temperature stability and dielectric performance are required rather than the metallic or magnetic transitions seen in lanthanum-based transition metal oxides.
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)
- 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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