Gd3NbO7
Gd3NbO7 is a semiconducting gadolinium niobium oxide that is considered thermodynamically stable enough for experimental synthesis and material development.
About Gd3NbO7
Gd3NbO7 is a complex oxide composed of gadolinium, niobium, and oxygen. As a semiconducting material that resides near the thermodynamic hull, it represents a viable candidate for experimental synthesis and structural investigation. Its electronic properties make it a subject of interest for researchers exploring functional inorganic oxides.
The material has demonstrated significant structural diversity, with multiple reported configurations across crystallographic databases. This versatility suggests that Gd3NbO7 may be tuned or stabilized for specific technological environments, positioning it as a noteworthy entry in the study of rare-earth niobates.
Key Properties
Cross-validated computational properties for Gd3NbO7, 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 Gd3NbO7. 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 Gd3NbO7, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 2.39 | 0.0023 | -11.599 | 7.37 |
| C2221 (No. 20) | orthorhombic | 2.30 | 0.0042 | -11.597 | 7.35 |
| — | — | 2.73 | 0.0066 | -3.562 | — |
| Cmcm (No. 63) | orthorhombic | 2.35 | 0.0075 | -11.594 | 7.42 |
| Pnma (No. 62) | orthorhombic | 2.25 | 0.0106 | -11.591 | 7.27 |
| Cmcm (No. 63) | orthorhombic | 2.23 | 0.0232 | -11.578 | 7.36 |
| Pc (No. 7) | monoclinic | 2.53 | 0.1113 | -11.490 | 7.00 |
| Cmme (No. 67) | orthorhombic | 1.66 | 0.2542 | -11.347 | 7.43 |
| Pc (No. 7) | monoclinic | — | — | — | 7.14 |
| P-1 (No. 2) | triclinic | — | — | — | 7.25 |
| C2221 (No. 20) | orthorhombic | — | — | — | 7.58 |
| C2221 (No. 20) | orthorhombic | — | — | — | 7.38 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Gd3NbO7.
Applications
Where Gd3NbO7 is used.
Frequently Asked Questions
Common questions about Gd3NbO7, answered from cross-validated data.
What is Gd3NbO7?
Gd3NbO7 is a semiconducting gadolinium niobium oxide that is considered thermodynamically stable enough for experimental synthesis and material development.
What is Gd3NbO7 used for?
What is the band gap of Gd3NbO7?
Is Gd3NbO7 a metal, semiconductor, or insulator?
Is Gd3NbO7 thermodynamically stable?
What is the crystal structure of Gd3NbO7?
What is the density of Gd3NbO7?
How many polymorphs of Gd3NbO7 are known?
How is Gd3NbO7 synthesized?
What elements does Gd3NbO7 contain?
Where does the data for Gd3NbO7 come from?
How It Compares
As a member of the rare-earth niobate family, Gd3NbO7 serves as a representative example of how lanthanide-based oxides can be engineered for semiconducting applications. While it lacks direct structural siblings in this specific dataset, its position near the thermodynamic hull highlights its importance as a stable, synthesizable baseline for comparing the electronic and physical behaviors of similar complex oxide systems.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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