La4Ti3O12
La4Ti3O12 is a semiconducting, metastable perovskite oxide used primarily in fundamental materials science research.
About La4Ti3O12
La4Ti3O12 is a complex perovskite oxide that exhibits semiconducting electronic behavior. As a metastable phase, it represents a unique structural arrangement within the lanthanum-titanium-oxygen system, offering researchers a distinct platform for studying oxide stability and electronic transport phenomena. Its existence across multiple reported structures highlights its significance in fundamental materials research.
This compound is primarily utilized in academic and experimental settings to investigate the interplay between structural geometry and electronic properties in perovskite-related oxides. By examining its metastable nature, scientists can gain deeper insights into the synthesis and phase control of complex ceramics, which are essential for developing future electronic and catalytic materials.
Key Properties
Cross-validated computational properties for La4Ti3O12, aggregated across 3 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 La4Ti3O12. 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 La4Ti3O12, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 2.92 | 0.0000 | -3.634 | — |
| R-3 (No. 148) | trigonal | 2.92 | 0.0000 | -3.634 | — |
| — | — | 2.96 | 0.0336 | -3.575 | — |
| R-3 (No. 148) | trigonal | 2.92 | 0.0371 | -9.187 | 6.19 |
| P-1 (No. 2) | triclinic | 1.87 | 0.0936 | -9.131 | 5.83 |
| R-3 (No. 148) | trigonal | — | — | — | 6.32 |
| P-1 (No. 2) | triclinic | — | — | — | 6.13 |
| P-1 (No. 2) | triclinic | — | — | — | 5.83 |
| P-1 (No. 2) | triclinic | — | — | — | 5.95 |
Synthesis Routes
Literature-extracted synthesis procedures targeting La4Ti3O12.
Applications
Where La4Ti3O12 is used.
Frequently Asked Questions
Common questions about La4Ti3O12, answered from cross-validated data.
What is La4Ti3O12?
La4Ti3O12 is a semiconducting, metastable perovskite oxide used primarily in fundamental materials science research.
What is La4Ti3O12 used for?
What is the band gap of La4Ti3O12?
Is La4Ti3O12 a metal, semiconductor, or insulator?
Is La4Ti3O12 thermodynamically stable?
What is the crystal structure of La4Ti3O12?
How many polymorphs of La4Ti3O12 are known?
How is La4Ti3O12 synthesized?
What elements does La4Ti3O12 contain?
Where does the data for La4Ti3O12 come from?
How It Compares
Within the perovskite oxides class.
Within the diverse family of perovskite oxides, La4Ti3O12 occupies a niche position compared to highly stable and widely utilized members like BaTiO3 or LaAlO3. While materials such as LaNiO3 and LaMnO3 are frequently studied for their metallic or magnetic properties, La4Ti3O12 stands out due to its metastable character, which contrasts with the more robust, thermodynamically favored structures found elsewhere in this class.
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze La4Ti3O12 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →