LiCuPO4
LiCuPO4 is a metastable, semiconducting transition-metal phosphate used in materials science research for its potential electrochemical properties.
About LiCuPO4
LiCuPO4 is a semiconducting transition-metal phosphate that exists in a metastable state. Its unique structural arrangement, supported by a significant number of reported entries across databases, highlights its complexity and interest within the broader family of phosphate-based materials. This compound is primarily studied for its potential utility in electrochemical systems where transition-metal redox activity is essential. Its semiconducting nature makes it a subject of investigation for researchers looking to expand the library of cathode materials beyond traditional chemistries.
Key Properties
Cross-validated computational properties for LiCuPO4, 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 LiCuPO4. 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 LiCuPO4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0186 | -1.911 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0311 | -1.899 | — |
| I-4 (No. 82) | tetragonal | 0.23 | 0.0350 | -1.895 | — |
| I-4 (No. 82) | tetragonal | 0.23 | 0.0351 | -1.895 | — |
| P21/c (No. 14) | monoclinic | 0.49 | 0.0389 | -6.656 | 3.80 |
| I-4 (No. 82) | tetragonal | 0.16 | 0.0409 | -6.654 | 3.25 |
| Pnma (No. 62) | orthorhombic | 0.48 | 0.0445 | -1.886 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0466 | -6.648 | 3.26 |
| R3 (No. 146) | trigonal | 0.09 | 0.0469 | -6.648 | 3.24 |
| Pc (No. 7) | monoclinic | 0.00 | 0.0480 | -6.647 | 3.22 |
| Pca21 (No. 29) | orthorhombic | 0.00 | 0.0493 | -6.646 | 3.23 |
| Cc (No. 9) | monoclinic | 0.31 | 0.0510 | -1.879 | — |
Applications
Where LiCuPO4 is used.
Frequently Asked Questions
Common questions about LiCuPO4, answered from cross-validated data.
What is LiCuPO4?
LiCuPO4 is a metastable, semiconducting transition-metal phosphate used in materials science research for its potential electrochemical properties.
What is LiCuPO4 used for?
What is the band gap of LiCuPO4?
Is LiCuPO4 a metal, semiconductor, or insulator?
Is LiCuPO4 thermodynamically stable?
What is the crystal structure of LiCuPO4?
What is the density of LiCuPO4?
How many polymorphs of LiCuPO4 are known?
What elements does LiCuPO4 contain?
Where does the data for LiCuPO4 come from?
How It Compares
Within the transition-metal phosphates class.
While LiCuPO4 shares the phosphate framework common to well-known battery materials like LiFePO4 and LiMnPO4, it occupies a distinct niche due to its metastable nature. Unlike the highly stable and widely commercialized LiFePO4, LiCuPO4 presents unique synthetic challenges and electronic properties that differentiate it from the more conventional olivine-structured phosphates.
Related Compounds
Other Transition-Metal Phosphates 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)
- 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)
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