LiSnPO4
LiSnPO4 is a wide-gap insulating phosphate material with high potential for use in solid-state electrochemical applications.
About LiSnPO4
LiSnPO4 is an insulating phosphate material characterized by its wide electronic band gap. As a near-hull stable compound, it occupies a favorable position in the energy landscape, suggesting it is a viable candidate for experimental synthesis and further characterization in materials science laboratories.
This compound is of significant interest for its potential role in solid-state energy storage technologies. Due to its structural versatility, it serves as a platform for exploring ion transport mechanisms and stability within complex lithium-based frameworks, contributing to the broader development of next-generation battery materials.
Key Properties
Cross-validated computational properties for LiSnPO4, 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 LiSnPO4. 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 LiSnPO4, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 3.41 | 0.0057 | -6.911 | 3.77 |
| P21/c (No. 14) | monoclinic | 3.84 | 0.0164 | -6.901 | 3.32 |
| I-4 (No. 82) | tetragonal | 3.19 | 0.0320 | -2.087 | — |
| P31c (No. 159) | trigonal | 2.56 | 0.0351 | -6.882 | 3.90 |
| Pna21 (No. 33) | orthorhombic | 3.58 | 0.0520 | -6.865 | 3.73 |
| P212121 (No. 19) | orthorhombic | 3.03 | 0.0615 | -6.855 | 3.42 |
| P212121 (No. 19) | orthorhombic | 3.50 | 0.0623 | -6.855 | 3.86 |
| Pbca (No. 61) | orthorhombic | 3.49 | 0.0644 | -6.853 | 3.79 |
| P21/c (No. 14) | monoclinic | 3.34 | 0.0726 | -6.844 | 3.73 |
| Pna21 (No. 33) | orthorhombic | 3.87 | 0.0736 | -6.843 | 3.35 |
| P21/c (No. 14) | monoclinic | 2.66 | 0.0748 | -6.842 | 3.85 |
| P21/c (No. 14) | monoclinic | 3.29 | 0.0750 | -6.842 | 3.99 |
Applications
Where LiSnPO4 is used.
Frequently Asked Questions
Common questions about LiSnPO4, answered from cross-validated data.
What is LiSnPO4?
LiSnPO4 is a wide-gap insulating phosphate material with high potential for use in solid-state electrochemical applications.
What is LiSnPO4 used for?
What is the band gap of LiSnPO4?
Is LiSnPO4 a metal, semiconductor, or insulator?
Is LiSnPO4 thermodynamically stable?
What is the crystal structure of LiSnPO4?
What is the density of LiSnPO4?
How many polymorphs of LiSnPO4 are known?
What elements does LiSnPO4 contain?
Where does the data for LiSnPO4 come from?
How It Compares
As a distinct lithium-containing phosphate, LiSnPO4 represents a unique structural configuration within its class. While it lacks direct structural siblings in this specific grouping, its near-hull stability suggests it is a robust candidate for research compared to less stable, highly reactive phases often encountered in exploratory materials discovery.
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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