Li4VCr3O8
This complex oxide is a lithium-containing material primarily investigated for its electrochemical properties. It is studied as a potential electrode material for advanced energy storage systems due to its ability to facilitate the movement of lithium ions.
CrLiOV
Overview
Key Properties
Cross-validated computational properties for Li4VCr3O8, 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.
1.51–1.98 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.
0.004 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
40
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li4VCr3O8, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.91 | 0.0042 | -7.755 | 4.05 |
| R-3m (No. 166) | trigonal | 1.79 | 0.0048 | -7.754 | 4.03 |
| P2/m (No. 10) | monoclinic | 1.89 | 0.0048 | -7.754 | 4.04 |
| P-1 (No. 2) | triclinic | 1.98 | 0.0057 | -7.753 | 4.05 |
| P-1 (No. 2) | triclinic | 1.56 | 0.0099 | -7.749 | 4.04 |
| P-1 (No. 2) | triclinic | 1.51 | 0.0101 | -7.749 | 4.05 |
| P-1 (No. 2) | triclinic | 1.63 | 0.0101 | -7.749 | 4.06 |
| P-1 (No. 2) | triclinic | 1.72 | 0.0138 | -7.745 | 4.04 |
| P-1 (No. 2) | triclinic | 1.94 | 0.0145 | -7.744 | 4.05 |
| C2/m (No. 12) | monoclinic | 1.94 | 0.0150 | -7.744 | 4.04 |
| P-1 (No. 2) | triclinic | 0.00 | 1.4420 | -6.317 | 4.04 |
| P-1 (No. 2) | triclinic | 0.00 | 3.5571 | -4.202 | 4.04 |
Uses
Applications
Where Li4VCr3O8 is used.
Lithium-ion battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about Li4VCr3O8, answered from cross-validated data.
What is Li4VCr3O8?
This complex oxide is a lithium-containing material primarily investigated for its electrochemical properties. It is studied as a potential electrode material for advanced energy storage systems due to its ability to facilitate the movement of lithium ions.
More questions
What is Li4VCr3O8 used for?
Li4VCr3O8 is used in lithium-ion battery research and electrochemical energy storage development.
What is the band gap of Li4VCr3O8?
Li4VCr3O8 has a DFT-computed band gap of 1.51–1.98 eV across 40 reported structures.
Is Li4VCr3O8 a metal, semiconductor, or insulator?
With a band gap up to 1.98 eV it is a semiconductor.
Is Li4VCr3O8 thermodynamically stable?
Li4VCr3O8 has a lowest energy above hull of 0.004 eV/atom (near hull (likely stable)).
What is the crystal structure of Li4VCr3O8?
The lowest-energy reported polymorph of Li4VCr3O8 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of Li4VCr3O8?
The computed density of the ground-state structure of Li4VCr3O8 is 4.05 g/cm³.
How many polymorphs of Li4VCr3O8 are known?
40 structures of Li4VCr3O8 are reported across 3 databases, spanning 4 distinct space groups.
What elements does Li4VCr3O8 contain?
Li4VCr3O8 contains Cr, Li, O, and V (4 elements).
Where does the data for Li4VCr3O8 come from?
Li4VCr3O8 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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