Li4WO5
Li4WO5 is a thermodynamically stable, insulating lithium oxide compound frequently studied for its structural characteristics in materials science research.
About Li4WO5
Li4WO5 is a stable lithium-based oxide characterized by its insulating electronic nature. As a member of the lithium oxide family, it maintains a robust structural framework that sits securely on the convex hull, indicating significant thermodynamic stability under standard conditions. Its structural complexity is highlighted by its presence in multiple crystallographic databases, reflecting its interest to researchers studying lithium-rich systems. This compound serves as a critical subject for understanding ion-conducting pathways and structural stability in complex oxide lattices, which are essential for developing next-generation electrochemical materials. Its wide-gap insulating behavior makes it a distinct candidate for applications requiring stable, non-conductive ceramic matrices or as a component in solid-state electrolyte research.
Key Properties
Cross-validated computational properties for Li4WO5, 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 Li4WO5. 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 Li4WO5, 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 | 3.89 | 0.0000 | -6.904 | 5.17 |
| — | — | 3.68 | 0.0000 | -2.416 | — |
| I4 (No. 79) | tetragonal | 3.12 | 0.0000 | -2.432 | — |
| I4 (No. 79) | tetragonal | 3.05 | 0.0331 | -6.871 | 5.52 |
| P-1 (No. 2) | triclinic | 0.61 | 0.0369 | -2.395 | — |
| P-1 (No. 2) | triclinic | 0.00 | 1.5765 | -5.328 | 5.16 |
| P-1 (No. 2) | triclinic | 0.00 | 3.5780 | -3.326 | 5.16 |
| P-1 (No. 2) | triclinic | — | — | — | 5.59 |
| P-1 (No. 2) | triclinic | — | — | — | 5.32 |
| I4 (No. 79) | tetragonal | — | — | — | 5.37 |
| P-1 (No. 2) | triclinic | — | — | — | 5.17 |
| I4 (No. 79) | tetragonal | — | — | — | 5.61 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li4WO5.
Applications
Where Li4WO5 is used.
Frequently Asked Questions
Common questions about Li4WO5, answered from cross-validated data.
What is Li4WO5?
Li4WO5 is a thermodynamically stable, insulating lithium oxide compound frequently studied for its structural characteristics in materials science research.
What is Li4WO5 used for?
What is the band gap of Li4WO5?
Is Li4WO5 a metal, semiconductor, or insulator?
Is Li4WO5 thermodynamically stable?
What is the crystal structure of Li4WO5?
What is the density of Li4WO5?
How many polymorphs of Li4WO5 are known?
How is Li4WO5 synthesized?
What elements does Li4WO5 contain?
Where does the data for Li4WO5 come from?
How It Compares
Within the lithium oxides class.
Unlike the highly conductive cathode materials LiNiO2, LiMn2O4, and LiCoO2, which are prized for their redox activity and transition metal valence changes, Li4WO5 functions primarily as a stable, wide-gap insulator. While it shares the lithium oxide classification with materials like Li2O and Li4SiO4, it offers a unique structural geometry that differentiates it from the layered or spinel structures found in common battery cathodes.
Related Compounds
Other Lithium Oxides in the database.
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)
- 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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