LiLa3Ti4O12
LiLa3Ti4O12 has a DFT band gap of Metallic / not reported across 8 reported structures in 2 space groups; its lowest-energy polymorph is monoclinic (Cm (No. 8)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for LiLa3Ti4O12, 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.
Metallic / not reported
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.
0.029 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
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
8
2 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiLa3Ti4O12, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 0.00 | 0.0287 | -8.949 | 5.52 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0615 | -8.916 | 5.52 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 5.52 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 5.74 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 5.62 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.76 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.52 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.63 |
Reference
Frequently Asked Questions
Common questions about LiLa3Ti4O12, answered from cross-validated data.
What is the band gap of LiLa3Ti4O12?
LiLa3Ti4O12 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is LiLa3Ti4O12 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is LiLa3Ti4O12 thermodynamically stable?
LiLa3Ti4O12 has a lowest energy above hull of 0.029 eV/atom (metastable).
What is the crystal structure of LiLa3Ti4O12?
The lowest-energy reported polymorph of LiLa3Ti4O12 is monoclinic symmetry, space group Cm (No. 8).
What is the density of LiLa3Ti4O12?
The computed density of the ground-state structure of LiLa3Ti4O12 is 5.52 g/cm³.
How many polymorphs of LiLa3Ti4O12 are known?
8 structures of LiLa3Ti4O12 are reported across 2 databases, spanning 2 distinct space groups.
What elements does LiLa3Ti4O12 contain?
LiLa3Ti4O12 contains La, Li, O, and Ti (4 elements).
Where does the data for LiLa3Ti4O12 come from?
LiLa3Ti4O12 data is cross-referenced from materials_project, mpaloe.
Explore
Related Compounds
Other Titanate Anodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
Analyze LiLa3Ti4O12 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →