La0.59Li0.21O3Ti
La0.59Li0.21O3Ti has a DFT band gap of Metallic / not reported across 1 reported structure in 1 space group; its reference structure is orthorhombic (Pmmm (No. 47)). Cross-validated across 1 computational databases.
Key Properties
Cross-validated computational properties for La0.59Li0.21O3Ti, aggregated across 1 database.
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 La0.59Li0.21O3Ti. Tight agreement means computed properties can be trusted without re-running calculations.
No independent DFT source reports a hull energy for La0.59Li0.21O3Ti yet, so cross-source agreement can't be assessed.
Reported Structures
Lowest-energy structures reported for La0.59Li0.21O3Ti, 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. |
|---|---|---|---|---|---|
| Pmmm (No. 47) | orthorhombic | — | — | — | — |
Frequently Asked Questions
Common questions about La0.59Li0.21O3Ti, answered from cross-validated data.
What is the band gap of La0.59Li0.21O3Ti?
The reported DFT structures of La0.59Li0.21O3Ti show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
Is La0.59Li0.21O3Ti a metal, semiconductor, or insulator?
What is the crystal structure of La0.59Li0.21O3Ti?
What elements does La0.59Li0.21O3Ti contain?
Where does the data for La0.59Li0.21O3Ti come from?
Related Compounds
Other Titanate Anodes in the database.
Data sources & attribution
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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