Li3CrPCO7
This compound is a complex inorganic material containing lithium, chromium, phosphorus, carbon, and oxygen. It is primarily studied in the context of materials science research for potential applications in energy storage technologies.
Overview
Key Properties
Cross-validated computational properties for Li3CrPCO7, 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.
0.17–3.01 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.
0.075 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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
2 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li3CrPCO7, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 3.01 | 0.0747 | -7.364 | 2.65 |
| P21 (No. 4) | monoclinic | 2.60 | 0.0763 | -7.362 | 2.78 |
| P1 (No. 1) | triclinic | 0.00 | 0.0781 | -7.360 | 2.72 |
| P1 (No. 1) | triclinic | 0.00 | 0.0787 | -7.360 | 2.69 |
| P1 (No. 1) | triclinic | 1.90 | 0.0839 | -7.355 | 2.72 |
| P21 (No. 4) | monoclinic | 2.70 | 0.0840 | -7.354 | 2.72 |
| P21/c (No. 14) | monoclinic | 0.33 | 0.0848 | -7.354 | 2.73 |
| P1 (No. 1) | triclinic | 1.95 | 0.0849 | -7.354 | 2.70 |
| P21/c (No. 14) | monoclinic | 0.17 | 0.0857 | -7.353 | 2.74 |
| P21/c (No. 14) | monoclinic | 0.47 | 0.0863 | -7.352 | 2.74 |
| P21/c (No. 14) | monoclinic | 0.44 | 0.0867 | -7.352 | 2.75 |
| P21 (No. 4) | — | — | — | — | — |
Uses
Applications
Where Li3CrPCO7 is used.
Battery researchSolid-state electrolyte development
Reference
Frequently Asked Questions
Common questions about Li3CrPCO7, answered from cross-validated data.
What is Li3CrPCO7?
This compound is a complex inorganic material containing lithium, chromium, phosphorus, carbon, and oxygen. It is primarily studied in the context of materials science research for potential applications in energy storage technologies.
More questions
What is Li3CrPCO7 used for?
Li3CrPCO7 is used in battery research and solid-state electrolyte development.
What is the band gap of Li3CrPCO7?
Li3CrPCO7 has a DFT-computed band gap of 0.17–3.01 eV across 13 reported structures.
Is Li3CrPCO7 a metal, semiconductor, or insulator?
With a wide band gap up to 3.01 eV it is an insulator / wide-band-gap material.
Is Li3CrPCO7 thermodynamically stable?
Li3CrPCO7 has a lowest energy above hull of 0.075 eV/atom (metastable).
What is the crystal structure of Li3CrPCO7?
The lowest-energy reported polymorph of Li3CrPCO7 is monoclinic symmetry, space group P21/m (No. 11).
What is the density of Li3CrPCO7?
The computed density of the ground-state structure of Li3CrPCO7 is 2.65 g/cm³.
How many polymorphs of Li3CrPCO7 are known?
13 structures of Li3CrPCO7 are reported across 2 databases, spanning 4 distinct space groups.
What elements does Li3CrPCO7 contain?
Li3CrPCO7 contains C, Cr, Li, O, and P (5 elements).
Where does the data for Li3CrPCO7 come from?
Li3CrPCO7 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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