La2LiNaO12Ti4
La2LiNaO12Ti4 has a DFT band gap of 1.90–2.16 eV across 3 reported structures in 2 space groups; its lowest-energy polymorph is triclinic (P1 (No. 1)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for La2LiNaO12Ti4, 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.
1.90–2.16 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.
0.031 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.
3
2 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for La2LiNaO12Ti4, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 2.16 | 0.0309 | -8.650 | 4.75 |
| P4/mmm (No. 123) | tetragonal | 1.90 | 0.0377 | -8.643 | 4.79 |
| — | — | — | — | — | 3.19 |
Reference
Frequently Asked Questions
Common questions about La2LiNaO12Ti4, answered from cross-validated data.
What is the band gap of La2LiNaO12Ti4?
La2LiNaO12Ti4 has a DFT-computed band gap of 1.90–2.16 eV across 3 reported structures.
More questions
Is La2LiNaO12Ti4 a metal, semiconductor, or insulator?
With a band gap up to 2.16 eV it is a semiconductor.
Is La2LiNaO12Ti4 thermodynamically stable?
La2LiNaO12Ti4 has a lowest energy above hull of 0.031 eV/atom (metastable).
What is the crystal structure of La2LiNaO12Ti4?
The lowest-energy reported polymorph of La2LiNaO12Ti4 is triclinic symmetry, space group P1 (No. 1).
What is the density of La2LiNaO12Ti4?
The computed density of the ground-state structure of La2LiNaO12Ti4 is 4.75 g/cm³.
How many polymorphs of La2LiNaO12Ti4 are known?
3 structures of La2LiNaO12Ti4 are reported across 2 databases, spanning 2 distinct space groups.
What elements does La2LiNaO12Ti4 contain?
La2LiNaO12Ti4 contains La, Li, Na, O, and Ti (5 elements).
Where does the data for La2LiNaO12Ti4 come from?
La2LiNaO12Ti4 data is cross-referenced from materials_project, omat24.
Explore
Related Compounds
Other Layered Sodium Transition-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
Analyze La2LiNaO12Ti4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →