LiV2CrO6
This compound is a complex oxide containing lithium, vanadium, and chromium. It is primarily investigated in materials science research as a potential electrode material for advanced energy storage systems.
CrLiOV
Overview
Key Properties
Cross-validated computational properties for LiV2CrO6, 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.
1.05–1.21 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.
0.064 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.
13
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiV2CrO6, 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 | 1.21 | 0.0636 | -8.357 | 4.22 |
| P1 (No. 1) | triclinic | 1.05 | 0.0657 | -8.355 | 4.22 |
| R3 (No. 146) | trigonal | 0.00 | 0.0923 | -8.329 | 4.19 |
| C2/m (No. 12) | monoclinic | 1.12 | 0.1195 | -8.302 | 3.73 |
| R3 (No. 146) | Trigonal | — | — | — | 4.19 |
| P1 (No. 1) | Triclinic | — | — | — | 4.66 |
| P1 (No. 1) | Triclinic | — | — | — | 4.22 |
| P1 (No. 1) | Triclinic | — | — | — | 4.42 |
| C2/m (No. 12) | — | — | — | — | — |
| R3 (No. 146) | — | — | — | — | — |
| R3 (No. 146) | Trigonal | — | — | — | 4.67 |
| R3 (No. 146) | Trigonal | — | — | — | 4.45 |
Uses
Applications
Where LiV2CrO6 is used.
Lithium-ion battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about LiV2CrO6, answered from cross-validated data.
What is LiV2CrO6?
This compound is a complex oxide containing lithium, vanadium, and chromium. It is primarily investigated in materials science research as a potential electrode material for advanced energy storage systems.
More questions
What is LiV2CrO6 used for?
LiV2CrO6 is used in lithium-ion battery research and electrochemical energy storage development.
What is the band gap of LiV2CrO6?
LiV2CrO6 has a DFT-computed band gap of 1.05–1.21 eV across 13 reported structures.
Is LiV2CrO6 a metal, semiconductor, or insulator?
With a band gap up to 1.21 eV it is a semiconductor.
Is LiV2CrO6 thermodynamically stable?
LiV2CrO6 has a lowest energy above hull of 0.064 eV/atom (metastable).
What is the crystal structure of LiV2CrO6?
The lowest-energy reported polymorph of LiV2CrO6 is triclinic symmetry, space group P1 (No. 1).
What is the density of LiV2CrO6?
The computed density of the ground-state structure of LiV2CrO6 is 4.22 g/cm³.
How many polymorphs of LiV2CrO6 are known?
13 structures of LiV2CrO6 are reported across 3 databases, spanning 3 distinct space groups.
What elements does LiV2CrO6 contain?
LiV2CrO6 contains Cr, Li, O, and V (4 elements).
Where does the data for LiV2CrO6 come from?
LiV2CrO6 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).
Analyze LiV2CrO6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →