DyNbO4
DyNbO4 is a stable, insulating oxide compound containing dysprosium and niobium that is studied for its structural and electronic properties.
About DyNbO4
DyNbO4 is a complex oxide composed of dysprosium, niobium, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that resists decomposition under standard conditions.
This material functions as a wide-gap insulator, a characteristic that makes it a subject of interest for electronic and optical applications. Its structural versatility is highlighted by its presence in multiple reported configurations across various databases.
Key Properties
Cross-validated computational properties for DyNbO4, aggregated across 4 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 DyNbO4. 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 DyNbO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.52 | 0.0000 | -3.391 | — |
| C2/c (No. 15) | monoclinic | 3.49 | 0.0000 | -9.321 | 7.13 |
| C2/m (No. 12) | monoclinic | 3.22 | 0.0000 | -3.214 | — |
| I41/amd (No. 141) | tetragonal | 3.94 | 0.0021 | -3.212 | — |
| I41/a (No. 88) | tetragonal | 3.65 | 0.0030 | -9.318 | 7.11 |
| P2/c (No. 13) | monoclinic | 3.23 | 0.0034 | -9.318 | 7.18 |
| I41 (No. 80) | tetragonal | 3.64 | 0.0143 | -9.307 | 6.91 |
| C2/m (No. 12) | monoclinic | 3.25 | 0.0746 | -9.247 | 5.58 |
| I41/amd (No. 141) | tetragonal | 3.92 | 0.0820 | -9.239 | 5.87 |
| — | — | 4.11 | 0.0836 | -3.308 | — |
| I41/a (No. 88) | tetragonal | 2.35 | 0.3430 | -8.978 | 7.96 |
| P2/c (No. 13) | monoclinic | — | — | — | 7.27 |
Applications
Where DyNbO4 is used.
Frequently Asked Questions
Common questions about DyNbO4, answered from cross-validated data.
What is DyNbO4?
DyNbO4 is a stable, insulating oxide compound containing dysprosium and niobium that is studied for its structural and electronic properties.
What is DyNbO4 used for?
What is the band gap of DyNbO4?
Is DyNbO4 a metal, semiconductor, or insulator?
Is DyNbO4 thermodynamically stable?
What is the crystal structure of DyNbO4?
What is the density of DyNbO4?
How many polymorphs of DyNbO4 are known?
What elements does DyNbO4 contain?
Where does the data for DyNbO4 come from?
How It Compares
As a distinct oxide, DyNbO4 serves as a foundational example of stable ternary systems involving rare-earth elements and transition metals. It occupies a unique position in materials science by balancing structural stability with insulating electronic properties, providing a baseline for exploring similar complex oxide frameworks.
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.
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