LiNbWO6
LiNbWO6 is a semiconducting quaternary oxide that shows promise for synthesis due to its favorable thermodynamic stability.
About LiNbWO6
LiNbWO6 is a quaternary oxide composed of lithium, niobium, tungsten, and oxygen. As a semiconducting material, it sits in a unique electronic space that bridges the properties of its constituent transition metal oxides, making it a candidate for specialized electronic applications.
The compound is characterized by its near-hull thermodynamic stability, suggesting that it is a viable target for experimental synthesis. With multiple reported structural variations across databases, it represents a flexible framework for materials scientists looking to tune properties through structural modification.
Key Properties
Cross-validated computational properties for LiNbWO6, 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 LiNbWO6. 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 LiNbWO6, 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-421m (No. 113) | tetragonal | 2.38 | 0.0000 | -2.568 | — |
| R3 (No. 146) | trigonal | 2.62 | 0.0137 | -8.644 | 5.69 |
| P-421m (No. 113) | tetragonal | 2.47 | 0.0238 | -8.634 | 5.86 |
| — | — | 2.59 | 0.0251 | -2.598 | — |
| Imma (No. 74) | orthorhombic | 2.86 | 0.0991 | -8.558 | 4.42 |
| P-421m (No. 113) | tetragonal | — | — | — | 6.20 |
| Imma (No. 74) | orthorhombic | — | — | — | 4.55 |
| Imma (No. 74) | orthorhombic | — | — | — | 4.42 |
| P-421m (No. 113) | tetragonal | — | — | — | 5.86 |
| R3 (No. 146) | trigonal | — | — | — | 5.86 |
| R3c (No. 161) | trigonal | — | — | — | 6.01 |
| P-421m (No. 113) | tetragonal | — | — | — | 6.38 |
Applications
Where LiNbWO6 is used.
Frequently Asked Questions
Common questions about LiNbWO6, answered from cross-validated data.
What is LiNbWO6?
LiNbWO6 is a semiconducting quaternary oxide that shows promise for synthesis due to its favorable thermodynamic stability.
What is LiNbWO6 used for?
What is the band gap of LiNbWO6?
Is LiNbWO6 a metal, semiconductor, or insulator?
Is LiNbWO6 thermodynamically stable?
What is the crystal structure of LiNbWO6?
How many polymorphs of LiNbWO6 are known?
What elements does LiNbWO6 contain?
Where does the data for LiNbWO6 come from?
How It Compares
As a distinct quaternary oxide, LiNbWO6 serves as a structural scaffold within the broader landscape of complex lithium-containing ceramics. Without direct structural siblings in this specific grouping, it stands as an independent example of how combining niobium and tungsten within a lithium-oxide matrix can yield stable, semiconducting electronic configurations.
Data sources & attribution
- 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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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