La5Li1O24Ti8
La5Li1O24Ti8 has a DFT band gap of 2.00–2.20 eV across 5 reported structures in 4 space groups; its lowest-energy polymorph is orthorhombic (Pmm2 (No. 25)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for La5Li1O24Ti8, 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.
2.00–2.20 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.
0.028 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.
5
2 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for La5Li1O24Ti8, 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. |
|---|---|---|---|---|---|
| Pmm2 (No. 25) | orthorhombic | 2.11 | 0.0279 | -9.125 | 5.11 |
| P1 (No. 1) | triclinic | 2.18 | 0.0399 | -9.113 | 5.12 |
| Pm (No. 6) | monoclinic | 2.20 | 0.0455 | -9.108 | 5.08 |
| Cm (No. 8) | monoclinic | 2.00 | 0.0477 | -9.105 | 5.12 |
| Pm (No. 6) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about La5Li1O24Ti8, answered from cross-validated data.
What is the band gap of La5Li1O24Ti8?
La5Li1O24Ti8 has a DFT-computed band gap of 2.00–2.20 eV across 5 reported structures.
More questions
Is La5Li1O24Ti8 a metal, semiconductor, or insulator?
With a band gap up to 2.20 eV it is a semiconductor.
Is La5Li1O24Ti8 thermodynamically stable?
La5Li1O24Ti8 has a lowest energy above hull of 0.028 eV/atom (metastable).
What is the crystal structure of La5Li1O24Ti8?
The lowest-energy reported polymorph of La5Li1O24Ti8 is orthorhombic symmetry, space group Pmm2 (No. 25).
What is the density of La5Li1O24Ti8?
The computed density of the ground-state structure of La5Li1O24Ti8 is 5.11 g/cm³.
How many polymorphs of La5Li1O24Ti8 are known?
5 structures of La5Li1O24Ti8 are reported across 2 databases, spanning 4 distinct space groups.
What elements does La5Li1O24Ti8 contain?
La5Li1O24Ti8 contains La, Li, O, and Ti (4 elements).
Where does the data for La5Li1O24Ti8 come from?
La5Li1O24Ti8 data is cross-referenced from materials_project, aflow.
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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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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