YNbO4
Yttrium orthoniobate · Yttrium niobate
Yttrium orthoniobate is a stable, insulating oxide compound characterized by significant structural diversity and utility in high-performance ceramic applications.
About Yttrium orthoniobate
Yttrium orthoniobate is a stable oxide compound that exists in a variety of structural configurations. As a wide-gap insulator, it possesses electronic properties that make it an intriguing candidate for specialized dielectric and optical applications where chemical and thermal robustness are required. Its position on the convex hull confirms its thermodynamic stability, ensuring it remains a reliable subject for structural research.
This material is frequently studied for its performance in high-temperature environments and as a host material for luminescence. Its structural flexibility, evidenced by the numerous reported configurations, allows researchers to tune its properties for specific technological needs in materials science and solid-state chemistry.
Key Properties
Cross-validated computational properties for Yttrium orthoniobate, 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 YNbO4. 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 YNbO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.54 | 0.0000 | -3.369 | — |
| C2/c (No. 15) | monoclinic | 3.50 | 0.0000 | -9.611 | 5.47 |
| C2/c (No. 15) | monoclinic | 3.48 | 0.0000 | -3.346 | — |
| I41/a (No. 88) | tetragonal | 3.65 | 0.0032 | -9.607 | 5.46 |
| — | — | 3.38 | 0.0052 | -3.364 | — |
| — | — | 3.43 | 0.0721 | -3.297 | — |
| — | — | 4.29 | 0.0795 | -3.290 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 5.58 |
| C2/c (No. 15) | monoclinic | — | — | — | 5.32 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 5.81 |
| C2/c (No. 15) | monoclinic | — | — | — | 5.50 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 3.71 |
Synthesis Routes
Literature-extracted synthesis procedures targeting YNbO4.
Applications
Where Yttrium orthoniobate is used.
Frequently Asked Questions
Common questions about Yttrium orthoniobate, answered from cross-validated data.
What is YNbO4?
Yttrium orthoniobate is a stable, insulating oxide compound characterized by significant structural diversity and utility in high-performance ceramic applications.
What is YNbO4 used for?
What is the band gap of YNbO4?
Is YNbO4 a metal, semiconductor, or insulator?
Is YNbO4 thermodynamically stable?
What is the crystal structure of YNbO4?
What is the density of YNbO4?
How many polymorphs of YNbO4 are known?
How is YNbO4 synthesized?
What elements does YNbO4 contain?
Where does the data for YNbO4 come from?
How It Compares
As a stable oxide, Yttrium orthoniobate represents a foundational example of complex metal-niobate systems. It serves as a benchmark for understanding the structural diversity and insulating behavior inherent in these types of ternary oxides, providing a baseline for developing more complex functional materials within the broader family of rare-earth niobates.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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