Li2MgTi3O8
Li2MgTi3O8 is a stable, insulating titanate oxide studied primarily for its potential as a specialized anode material in lithium-ion battery technologies.
About Li2MgTi3O8
Li2MgTi3O8 is a complex oxide belonging to the titanate anode family. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within the lithium-titanium-oxygen system. Its inherent stability makes it a subject of significant interest for researchers investigating long-term cycling performance in electrochemical cells.
Characterized as a wide-band-gap insulator, this material functions as a host structure for lithium-ion transport. Its electronic nature distinguishes it from more conductive metallic oxides, necessitating careful consideration of its ionic mobility and interfacial properties when utilized in battery applications.
Key Properties
Cross-validated computational properties for Li2MgTi3O8, aggregated across 2 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 Li2MgTi3O8. 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 Li2MgTi3O8, 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. |
|---|---|---|---|---|---|
| P213 (No. 198) | cubic | 3.29 | 0.0000 | -8.145 | 3.41 |
| R3m (No. 160) | trigonal | 2.40 | 0.0259 | -3.049 | — |
| R3m (No. 160) | trigonal | 2.38 | 0.0384 | -8.107 | 3.41 |
| R3m (No. 160) | trigonal | — | — | — | 3.41 |
| R3m (No. 160) | trigonal | — | — | — | 3.58 |
| R3m (No. 160) | trigonal | — | — | — | 3.49 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2MgTi3O8.
Applications
Where Li2MgTi3O8 is used.
Frequently Asked Questions
Common questions about Li2MgTi3O8, answered from cross-validated data.
What is Li2MgTi3O8?
Li2MgTi3O8 is a stable, insulating titanate oxide studied primarily for its potential as a specialized anode material in lithium-ion battery technologies.
What is Li2MgTi3O8 used for?
What is the band gap of Li2MgTi3O8?
Is Li2MgTi3O8 a metal, semiconductor, or insulator?
Is Li2MgTi3O8 thermodynamically stable?
What is the crystal structure of Li2MgTi3O8?
What is the density of Li2MgTi3O8?
How many polymorphs of Li2MgTi3O8 are known?
How is Li2MgTi3O8 synthesized?
What elements does Li2MgTi3O8 contain?
Where does the data for Li2MgTi3O8 come from?
How It Compares
Within the titanate anodes class.
Within the diverse group of titanate anodes, Li2MgTi3O8 stands out due to its specific elemental substitution of magnesium into the titanium-oxygen framework. While siblings like Li2Ti3O7 or Li2TiV3O8 focus on varying the transition metal valence or stoichiometry to tune electrochemical potential, the inclusion of magnesium in Li2MgTi3O8 provides a distinct structural pathway that influences its thermodynamic stability compared to more common titanates like Li2TiO3.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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