Li4V5Cr3O16
This complex lithium vanadium chromium oxide is a mixed-metal ceramic material primarily investigated for its electrochemical properties. It is studied for potential use as an electrode material in advanced energy storage systems due to its ability to facilitate ion transport within its crystal structure.
CrLiOV
Overview
Key Properties
Cross-validated computational properties for Li4V5Cr3O16, 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.
1.11 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.
0.028 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 Li4V5Cr3O16, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 1.11 | 0.0279 | -8.204 | 3.99 |
| P1 (No. 1) | triclinic | 1.10 | 0.0345 | -8.198 | 4.03 |
| P1 (No. 1) | Triclinic | — | — | — | 4.03 |
| P1 (No. 1) | Triclinic | — | — | — | 4.43 |
| P1 (No. 1) | Triclinic | — | — | — | 4.22 |
| Cm (No. 8) | — | — | — | — | — |
Uses
Applications
Where Li4V5Cr3O16 is used.
Lithium-ion battery researchSolid-state electrolyte developmentElectrochemical energy storage studies
Reference
Frequently Asked Questions
Common questions about Li4V5Cr3O16, answered from cross-validated data.
What is Li4V5Cr3O16?
This complex lithium vanadium chromium oxide is a mixed-metal ceramic material primarily investigated for its electrochemical properties. It is studied for potential use as an electrode material in advanced energy storage systems due to its ability to facilitate ion transport within its crystal structure.
What is Li4V5Cr3O16 used for?
Li4V5Cr3O16 is used in lithium-ion battery research, solid-state electrolyte development, and electrochemical energy storage studies.
What is the band gap of Li4V5Cr3O16?
Li4V5Cr3O16 has a DFT-computed band gap of 1.11 eV across 6 reported structures.
Is Li4V5Cr3O16 a metal, semiconductor, or insulator?
With a band gap up to 1.11 eV it is a semiconductor.
Is Li4V5Cr3O16 thermodynamically stable?
Li4V5Cr3O16 has a lowest energy above hull of 0.028 eV/atom (metastable).
What is the crystal structure of Li4V5Cr3O16?
The lowest-energy reported polymorph of Li4V5Cr3O16 is monoclinic symmetry, space group Cm (No. 8).
What is the density of Li4V5Cr3O16?
The computed density of the ground-state structure of Li4V5Cr3O16 is 3.99 g/cm³.
How many polymorphs of Li4V5Cr3O16 are known?
6 structures of Li4V5Cr3O16 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Li4V5Cr3O16 contain?
Li4V5Cr3O16 contains Cr, Li, O, and V (4 elements).
Where does the data for Li4V5Cr3O16 come from?
Li4V5Cr3O16 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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