LiO4PZn
LiO4PZn is a stable, insulating transition-metal phosphate used in materials research for its well-defined structural properties.
About LiO4PZn
LiO4PZn is a thermodynamically stable transition-metal phosphate that resides on the convex hull, indicating significant structural robustness. As a wide-gap insulating material, it plays a critical role in the exploration of phosphate-based frameworks for advanced electrochemical and solid-state applications.
With multiple reported structures across major databases, this compound is a well-characterized member of the phosphate family. Its electronic properties and stability make it a compelling candidate for researchers investigating the fundamental behavior of lithium-containing transition-metal systems.
Key Properties
Cross-validated computational properties for LiO4PZn, aggregated across 4 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 LiO4PZn. 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 LiO4PZn, 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 | 4.30 | 0.0000 | -6.600 | 3.20 |
| Cc (No. 9) | monoclinic | 4.30 | 0.0003 | -6.599 | 3.17 |
| Cc (No. 9) | monoclinic | 4.26 | 0.0008 | -6.599 | 3.18 |
| R3 (No. 146) | trigonal | 4.29 | 0.0030 | -6.597 | 3.25 |
| — | — | — | — | — | 3.21 |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
| — | — | — | — | — | 3.22 |
| No. 0 | unknown | — | — | — | 0.38 |
| — | — | — | — | — | — |
Applications
Where LiO4PZn is used.
Frequently Asked Questions
Common questions about LiO4PZn, answered from cross-validated data.
What is LiO4PZn?
LiO4PZn is a stable, insulating transition-metal phosphate used in materials research for its well-defined structural properties.
What is LiO4PZn used for?
What is the band gap of LiO4PZn?
Is LiO4PZn a metal, semiconductor, or insulator?
Is LiO4PZn thermodynamically stable?
What is the crystal structure of LiO4PZn?
What is the density of LiO4PZn?
How many polymorphs of LiO4PZn are known?
What elements does LiO4PZn contain?
Where does the data for LiO4PZn come from?
How It Compares
Within the transition-metal phosphates class.
Unlike the widely utilized cathode materials LiFePO4 and LiMnPO4, which are characterized by their specific redox-active transition metals, LiO4PZn offers a distinct electronic profile as a wide-gap insulator. While its siblings like LiFePO4 are optimized for ion transport and charge storage, LiO4PZn serves as a stable structural reference point within the broader transition-metal phosphate class.
Related Compounds
Other Transition-Metal Phosphates in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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