LiCu2PO4
Lithium copper phosphate is a crystalline inorganic compound belonging to the phosphate family. It is primarily studied for its magnetic properties and potential utility in advanced electronic materials research.
Overview
Key Properties
Cross-validated computational properties for LiCu2PO4, 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.
0.22–0.77 eV
Range across DFT structures
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.
0.101 eV/atom
Best (lowest) across sources
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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
18
2 databases, 9 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiCu2PO4, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.67 | 0.1010 | -6.272 | 4.27 |
| P1 (No. 1) | triclinic | 0.77 | 0.1030 | -6.270 | 4.31 |
| P1 (No. 1) | triclinic | 0.66 | 0.1036 | -6.270 | 4.26 |
| P1 (No. 1) | triclinic | 0.53 | 0.1064 | -6.267 | 4.28 |
| P1 (No. 1) | triclinic | 0.75 | 0.1065 | -6.267 | 4.27 |
| Pm (No. 6) | monoclinic | 0.46 | 0.1161 | -6.257 | 4.31 |
| Pc (No. 7) | monoclinic | 0.73 | 0.1166 | -6.257 | 4.34 |
| I-4 (No. 82) | tetragonal | 0.22 | 0.1167 | -6.257 | 4.37 |
| P21 (No. 4) | monoclinic | 0.00 | 0.1175 | -6.256 | 4.32 |
| P1 (No. 1) | triclinic | 0.66 | 0.1189 | -6.254 | 4.28 |
| Pnma (No. 62) | orthorhombic | 0.72 | 0.1199 | -6.253 | 4.25 |
| Pmn21 (No. 31) | orthorhombic | 0.64 | 0.1227 | -6.251 | 4.32 |
Uses
Applications
Where LiCu2PO4 is used.
Magnetic materials researchSolid-state chemistry studiesMaterials science development
Reference
Frequently Asked Questions
Common questions about LiCu2PO4, answered from cross-validated data.
What is LiCu2PO4?
Lithium copper phosphate is a crystalline inorganic compound belonging to the phosphate family. It is primarily studied for its magnetic properties and potential utility in advanced electronic materials research.
More questions
What is LiCu2PO4 used for?
LiCu2PO4 is used in magnetic materials research, solid-state chemistry studies, and materials science development.
What is the band gap of LiCu2PO4?
LiCu2PO4 has a DFT-computed band gap of 0.22–0.77 eV across 18 reported structures.
Is LiCu2PO4 a metal, semiconductor, or insulator?
With a band gap up to 0.77 eV it is a semiconductor.
Is LiCu2PO4 thermodynamically stable?
LiCu2PO4 has a lowest energy above hull of 0.101 eV/atom (above hull).
What is the crystal structure of LiCu2PO4?
The lowest-energy reported polymorph of LiCu2PO4 is triclinic symmetry, space group P1 (No. 1).
What is the density of LiCu2PO4?
The computed density of the ground-state structure of LiCu2PO4 is 4.27 g/cm³.
How many polymorphs of LiCu2PO4 are known?
18 structures of LiCu2PO4 are reported across 2 databases, spanning 9 distinct space groups.
What elements does LiCu2PO4 contain?
LiCu2PO4 contains Cu, Li, O, and P (4 elements).
Where does the data for LiCu2PO4 come from?
LiCu2PO4 data is cross-referenced from materials_project, jarvis.
Explore
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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