Li3V2Cr2O8
This complex oxide is a lithium-containing transition metal compound investigated for its electrochemical properties. It is primarily studied as a potential electrode material for advanced energy storage systems.
CrLiOV
Overview
Key Properties
Cross-validated computational properties for Li3V2Cr2O8, 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.
0.49–0.84 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.
0.057 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
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li3V2Cr2O8, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.84 | 0.0571 | -7.924 | 3.95 |
| C2/m (No. 12) | monoclinic | 0.49 | 0.0712 | -7.909 | 4.10 |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.10 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.20 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.28 |
Uses
Applications
Where Li3V2Cr2O8 is used.
Lithium-ion battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about Li3V2Cr2O8, answered from cross-validated data.
What is Li3V2Cr2O8?
This complex oxide is a lithium-containing transition metal compound investigated for its electrochemical properties. It is primarily studied as a potential electrode material for advanced energy storage systems.
What is Li3V2Cr2O8 used for?
Li3V2Cr2O8 is used in lithium-ion battery research and electrochemical energy storage development.
What is the band gap of Li3V2Cr2O8?
Li3V2Cr2O8 has a DFT-computed band gap of 0.49–0.84 eV across 6 reported structures.
Is Li3V2Cr2O8 a metal, semiconductor, or insulator?
With a band gap up to 0.84 eV it is a semiconductor.
Is Li3V2Cr2O8 thermodynamically stable?
Li3V2Cr2O8 has a lowest energy above hull of 0.057 eV/atom (metastable).
What is the crystal structure of Li3V2Cr2O8?
The lowest-energy reported polymorph of Li3V2Cr2O8 is triclinic symmetry, space group P-1 (No. 2).
What is the density of Li3V2Cr2O8?
The computed density of the ground-state structure of Li3V2Cr2O8 is 3.95 g/cm³.
How many polymorphs of Li3V2Cr2O8 are known?
6 structures of Li3V2Cr2O8 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Li3V2Cr2O8 contain?
Li3V2Cr2O8 contains Cr, Li, O, and V (4 elements).
Where does the data for Li3V2Cr2O8 come from?
Li3V2Cr2O8 data is cross-referenced from materials_project, jarvis, mpaloe.
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).
- mpaloe — Data from mpaloe.
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