Li3NbO4
Li3NbO4 is a stable, insulating lithium oxide compound used primarily in fundamental materials research.
About Li3NbO4
Li3NbO4 is a thermodynamically stable lithium oxide that functions as a wide-band-gap insulator. Its position on the convex hull signifies high structural integrity, making it a reliable subject for fundamental studies in solid-state chemistry and materials science.
With multiple reported structural variations across major databases, this compound serves as a key reference point for understanding lithium-niobium-oxygen interactions. Its insulating nature distinguishes it from more conductive lithium-based oxides, positioning it as a specialized component in material research.
Key Properties
Cross-validated computational properties for Li3NbO4, aggregated across 5 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 Li3NbO4. 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 Li3NbO4, 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. |
|---|---|---|---|---|---|
| — | — | 4.02 | 0.0000 | -2.585 | — |
| I-43m (No. 217) | cubic | 3.78 | 0.0000 | -7.170 | 3.96 |
| I-43m (No. 217) | cubic | 3.76 | 0.0000 | -2.579 | — |
| — | — | 4.01 | 0.0006 | -2.584 | — |
| — | — | 5.23 | 0.0021 | -2.583 | — |
| — | — | 3.98 | 0.0049 | -2.580 | — |
| I4/mmm (No. 139) | tetragonal | 1.04 | 0.0589 | -2.521 | — |
| — | — | 2.27 | 0.0635 | -2.522 | — |
| I4/mmm (No. 139) | tetragonal | 1.04 | 0.0672 | -7.102 | 3.95 |
| — | — | 0.00 | 0.1486 | -2.436 | — |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.95 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 4.11 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li3NbO4.
Applications
Where Li3NbO4 is used.
Frequently Asked Questions
Common questions about Li3NbO4, answered from cross-validated data.
What is Li3NbO4?
Li3NbO4 is a stable, insulating lithium oxide compound used primarily in fundamental materials research.
What is Li3NbO4 used for?
What is the band gap of Li3NbO4?
Is Li3NbO4 a metal, semiconductor, or insulator?
Is Li3NbO4 thermodynamically stable?
What is the crystal structure of Li3NbO4?
What is the density of Li3NbO4?
How many polymorphs of Li3NbO4 are known?
How is Li3NbO4 synthesized?
What elements does Li3NbO4 contain?
Where does the data for Li3NbO4 come from?
How It Compares
Within the lithium oxides class.
Unlike the electrochemically active cathode materials LiCoO2 and LiMn2O4, which are designed for high-capacity ion transport, Li3NbO4 acts as a stable, insulating framework that lacks the transition metal redox flexibility found in its more famous siblings.
Related Compounds
Other Lithium 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)
- 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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