LiTiVO4
LiTiVO4 is a thermodynamically stable semiconducting titanate used in the study of advanced battery anode materials.
About LiTiVO4
LiTiVO4 is a semiconducting titanate compound that exists in a thermodynamically stable state on the convex hull. Its electronic structure and structural integrity make it a subject of interest for researchers investigating next-generation electrode materials for electrochemical energy storage systems.
As a member of the titanate anode class, this material benefits from a robust crystalline framework. Its stability and semiconducting nature provide a foundation for exploring ion transport mechanisms and redox activity relevant to high-performance battery technologies.
Key Properties
Cross-validated computational properties for LiTiVO4, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiTiVO4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for LiTiVO4, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 0.75 | 0.0000 | -8.464 | 3.69 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0249 | -2.805 | — |
| P1 (No. 1) | triclinic | 1.47 | 0.0555 | -8.408 | 3.65 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0936 | -2.737 | — |
| Imma (No. 74) | orthorhombic | 0.31 | 0.0958 | -8.368 | 3.75 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.1088 | -2.721 | — |
| — | — | 0.58 | 0.1621 | -2.686 | — |
| Imma (No. 74) | orthorhombic | — | — | — | 4.01 |
| Imma (No. 74) | orthorhombic | — | — | — | 3.69 |
| Imma (No. 74) | orthorhombic | — | — | — | 3.97 |
| Imma (No. 74) | orthorhombic | — | — | — | 3.86 |
| Imma (No. 74) | orthorhombic | — | — | — | 3.75 |
Applications
Where LiTiVO4 is used.
Frequently Asked Questions
Common questions about LiTiVO4, answered from cross-validated data.
What is LiTiVO4?
LiTiVO4 is a thermodynamically stable semiconducting titanate used in the study of advanced battery anode materials.
What is LiTiVO4 used for?
What is the band gap of LiTiVO4?
Is LiTiVO4 a metal, semiconductor, or insulator?
Is LiTiVO4 thermodynamically stable?
What is the crystal structure of LiTiVO4?
What is the density of LiTiVO4?
How many polymorphs of LiTiVO4 are known?
What elements does LiTiVO4 contain?
Where does the data for LiTiVO4 come from?
How It Compares
Within the titanate anodes class.
Within the diverse family of titanate anodes, LiTiVO4 occupies a distinct position compared to structural relatives like Li2TiVO4 and Li2TiO3. While many of its siblings are characterized by varying lithium-to-metal ratios that influence their electrochemical capacity and insertion kinetics, LiTiVO4 offers a unique stoichiometry that balances structural stability with the electronic requirements for efficient charge transfer.
Related Compounds
Other Titanate Anodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze LiTiVO4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →