Na3LiV4O12
This compound is a complex mixed-metal oxide containing sodium, lithium, and vanadium. It is primarily investigated as a potential electrode material for advanced battery systems due to its structural properties.
LiNaOV
Overview
Key Properties
Cross-validated computational properties for Na3LiV4O12, 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.
3.16 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.
0.012 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.
5
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Na3LiV4O12, 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 (No. 5) | monoclinic | 3.16 | 0.0122 | -7.459 | 2.80 |
| C2 (No. 5) | Monoclinic | — | — | — | 2.80 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.03 |
| C2 (No. 5) | Monoclinic | — | — | — | 2.87 |
| C2 (No. 5) | — | — | — | — | — |
Uses
Applications
Where Na3LiV4O12 is used.
Battery researchEnergy storage materials development
Reference
Frequently Asked Questions
Common questions about Na3LiV4O12, answered from cross-validated data.
What is Na3LiV4O12?
This compound is a complex mixed-metal oxide containing sodium, lithium, and vanadium. It is primarily investigated as a potential electrode material for advanced battery systems due to its structural properties.
More questions
What is Na3LiV4O12 used for?
Na3LiV4O12 is used in battery research and energy storage materials development.
What is the band gap of Na3LiV4O12?
Na3LiV4O12 has a DFT-computed band gap of 3.16 eV across 5 reported structures.
Is Na3LiV4O12 a metal, semiconductor, or insulator?
With a wide band gap up to 3.16 eV it is an insulator / wide-band-gap material.
Is Na3LiV4O12 thermodynamically stable?
Na3LiV4O12 has a lowest energy above hull of 0.012 eV/atom (near hull (likely stable)).
What is the crystal structure of Na3LiV4O12?
The lowest-energy reported polymorph of Na3LiV4O12 is monoclinic symmetry, space group C2 (No. 5).
What is the density of Na3LiV4O12?
The computed density of the ground-state structure of Na3LiV4O12 is 2.80 g/cm³.
How many polymorphs of Na3LiV4O12 are known?
5 structures of Na3LiV4O12 are reported across 3 databases, spanning 1 distinct space group.
What elements does Na3LiV4O12 contain?
Na3LiV4O12 contains Li, Na, O, and V (4 elements).
Where does the data for Na3LiV4O12 come from?
Na3LiV4O12 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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