LuNbO4
LuNbO4 is a thermodynamically stable, insulating rare-earth niobate oxide used in advanced materials research.
About LuNbO4
LuNbO4 is a robust, wide-band-gap insulating oxide characterized by its exceptional thermodynamic stability. As a member of the rare-earth niobate family, it maintains a highly ordered structure, making it a reliable candidate for applications requiring chemical and thermal resilience. Its electronic nature as an insulator positions it well for specialized dielectric or optical roles where conductivity must be strictly avoided. The compound is supported by a significant body of structural data, reflecting its well-defined crystalline behavior across various synthesis conditions. This stability ensures that LuNbO4 remains a focal point for researchers investigating high-performance ceramic materials and advanced functional oxides.
Key Properties
Cross-validated computational properties for LuNbO4, 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 LuNbO4. 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 LuNbO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.69 | 0.0000 | -3.402 | — |
| C2/c (No. 15) | monoclinic | 3.45 | 0.0000 | -3.361 | — |
| C2/c (No. 15) | monoclinic | 3.39 | 0.0000 | -9.318 | 7.80 |
| P2/c (No. 13) | monoclinic | 3.24 | 0.0046 | -3.357 | — |
| P2/c (No. 13) | monoclinic | 3.25 | 0.0057 | -9.312 | 7.85 |
| — | — | 3.50 | 0.0116 | -3.391 | — |
| C2/m (No. 12) | monoclinic | 3.27 | 0.0358 | -9.282 | 6.06 |
| C2/m (No. 12) | monoclinic | 3.25 | 0.0837 | -3.277 | — |
| — | — | 4.08 | 0.1012 | -3.301 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 8.00 |
| C2/c (No. 15) | monoclinic | — | — | — | 7.58 |
| P2/c (No. 13) | monoclinic | — | — | — | 8.00 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LuNbO4.
Applications
Where LuNbO4 is used.
Frequently Asked Questions
Common questions about LuNbO4, answered from cross-validated data.
What is LuNbO4?
LuNbO4 is a thermodynamically stable, insulating rare-earth niobate oxide used in advanced materials research.
What is LuNbO4 used for?
What is the band gap of LuNbO4?
Is LuNbO4 a metal, semiconductor, or insulator?
Is LuNbO4 thermodynamically stable?
What is the crystal structure of LuNbO4?
How many polymorphs of LuNbO4 are known?
How is LuNbO4 synthesized?
What elements does LuNbO4 contain?
Where does the data for LuNbO4 come from?
How It Compares
As a stable, insulating niobate, LuNbO4 serves as a benchmark for the structural integrity and electronic properties expected within this class of rare-earth oxides. It demonstrates the characteristic robustness of the series, providing a stable foundation for exploring the interplay between heavy rare-earth cations and the niobate framework.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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