LiP2WO7
LiP2WO7 is a wide-band-gap insulating material composed of lithium, phosphorus, tungsten, and oxygen that shows potential for successful synthesis.
About LiP2WO7
LiP2WO7 is an insulating compound composed of lithium, phosphorus, tungsten, and oxygen. Its electronic structure is characterized by a wide band gap, placing it firmly in the category of dielectric or insulating materials that are essential for various electronic and optical applications.
Due to its near-hull thermodynamic stability, this compound is considered a promising candidate for experimental synthesis. The significant number of reported structural variations suggests a versatile framework that could be tuned for specific functional requirements in materials science.
Key Properties
Cross-validated computational properties for LiP2WO7, aggregated across 2 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 LiP2WO7. 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 LiP2WO7, 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. |
|---|---|---|---|---|---|
| P21 (No. 4) | monoclinic | 3.73 | 0.0153 | -8.001 | 4.17 |
| P21/c (No. 14) | monoclinic | 1.51 | 0.0352 | -7.981 | 4.39 |
| C2 (No. 5) | monoclinic | 3.74 | 0.0414 | -7.975 | 4.67 |
| P-1 (No. 2) | triclinic | 3.50 | 0.0471 | -7.969 | 4.49 |
| P21/c (No. 14) | monoclinic | 3.92 | 0.0478 | -7.969 | 4.67 |
| P21/c (No. 14) | monoclinic | 3.50 | 0.0499 | -7.967 | 4.29 |
| P1 (No. 1) | triclinic | 1.27 | 0.1032 | -2.118 | — |
| P21 (No. 4) | monoclinic | 1.23 | 0.1091 | -2.112 | — |
| P-1 (No. 2) | triclinic | 0.85 | 0.1161 | -2.105 | — |
| P21 (No. 4) | monoclinic | 0.56 | 0.2031 | -2.018 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.94 |
| C2 (No. 5) | monoclinic | — | — | — | 5.08 |
Applications
Where LiP2WO7 is used.
Frequently Asked Questions
Common questions about LiP2WO7, answered from cross-validated data.
What is LiP2WO7?
LiP2WO7 is a wide-band-gap insulating material composed of lithium, phosphorus, tungsten, and oxygen that shows potential for successful synthesis.
What is LiP2WO7 used for?
What is the band gap of LiP2WO7?
Is LiP2WO7 a metal, semiconductor, or insulator?
Is LiP2WO7 thermodynamically stable?
What is the crystal structure of LiP2WO7?
What is the density of LiP2WO7?
How many polymorphs of LiP2WO7 are known?
What elements does LiP2WO7 contain?
Where does the data for LiP2WO7 come from?
How It Compares
As a unique inorganic compound, LiP2WO7 serves as a distinct example of lithium-based phosphate-tungstate chemistry. While it shares the general characteristics of insulating complex oxides, its specific stoichiometry offers a specialized structural platform that differentiates it from more common binary or ternary oxides.
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)
- 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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