Li3PO4
Lithium phosphate · Lithium orthophosphate
Lithium phosphate is a stable, insulating compound widely studied for its potential as a solid-state electrolyte in high-performance lithium-ion batteries.
About Lithium phosphate
Lithium phosphate is a thermodynamically stable lithium oxide that functions as a wide-band-gap insulator. Its structural integrity and chemical robustness make it a subject of significant interest in materials science, particularly for applications requiring stable ion-conducting pathways.
Researchers utilize this compound primarily as a foundational material in the development of solid-state electrolytes. By serving as a stable host or additive, it helps improve the performance and safety profiles of advanced energy storage systems compared to conventional liquid-based alternatives.
Key Properties
Cross-validated computational properties for Lithium phosphate, 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 Li3PO4. 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 Li3PO4, 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. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 6.34 | 0.0000 | -2.566 | — |
| — | — | 6.33 | 0.0000 | -2.650 | — |
| Pmn21 (No. 31) | orthorhombic | 5.82 | 0.0000 | -6.620 | 2.54 |
| — | — | 6.29 | 0.0012 | -2.649 | — |
| Pnma (No. 62) | orthorhombic | 5.73 | 0.0025 | -6.618 | 2.49 |
| — | — | 6.28 | 0.0216 | -2.628 | — |
| — | — | 5.60 | 0.0690 | -2.581 | — |
| — | — | 5.97 | 0.0914 | -2.558 | — |
| — | — | 5.78 | 0.1102 | -2.539 | — |
| — | — | 4.99 | 0.1112 | -2.539 | — |
| — | — | 5.70 | 0.3126 | -2.337 | — |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 2.52 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li3PO4.
Applications
Where Lithium phosphate is used.
Patent Landscape
1 patent reference Li3PO4 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 8197781 | Sputtering target of Li3PO4 and method for producing same | — | — |
Frequently Asked Questions
Common questions about Lithium phosphate, answered from cross-validated data.
What is Li3PO4?
Lithium phosphate is a stable, insulating compound widely studied for its potential as a solid-state electrolyte in high-performance lithium-ion batteries.
What is Li3PO4 used for?
What is the band gap of Li3PO4?
Is Li3PO4 a metal, semiconductor, or insulator?
Is Li3PO4 thermodynamically stable?
What is the crystal structure of Li3PO4?
What is the density of Li3PO4?
How many polymorphs of Li3PO4 are known?
How is Li3PO4 synthesized?
What elements does Li3PO4 contain?
Where does the data for Li3PO4 come from?
How It Compares
Within the lithium oxides class.
Unlike the transition-metal-based lithium oxides such as LiCoO2 or LiNiO2, which are primarily valued for their redox activity and capacity for lithium intercalation in cathode materials, Li3PO4 acts as an insulating structural component. While its siblings are often chosen for their electrochemical potential, Li3PO4 is distinguished by its stability and dielectric properties, positioning it as an essential electrolyte candidate rather than an active cathode material.
Related Compounds
Other Lithium Oxides in the database.
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)
- 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)
- 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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