LaTaO4
LaTaO4 is a thermodynamically stable, wide-band-gap insulating perovskite oxide used in materials science research for its dielectric potential.
About LaTaO4
LaTaO4 is a stable member of the perovskite oxide family, characterized by its robust electronic structure as a wide-band-gap insulator. Its presence on the convex hull signifies high thermodynamic stability, which is a critical attribute for materials intended for long-term functional use in demanding environments. This compound is frequently studied for its potential in electronic and optical applications where insulating behavior is paramount. The material exhibits significant structural diversity, as evidenced by multiple reported crystallographic configurations across major databases. This structural flexibility allows researchers to tune its properties for specific technological integration, positioning it as a versatile candidate in the broader landscape of complex oxide materials.
Key Properties
Cross-validated computational properties for LaTaO4, 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 LaTaO4. 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 LaTaO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.67 | 0.0000 | -3.533 | — |
| P21/c (No. 14) | monoclinic | 3.44 | 0.0000 | -9.812 | 7.78 |
| Cmc21 (No. 36) | orthorhombic | 3.32 | 0.0000 | -3.496 | — |
| — | — | 3.97 | 0.0037 | -3.529 | — |
| Cmc21 (No. 36) | orthorhombic | 3.39 | 0.0057 | -9.806 | 7.75 |
| — | — | 4.12 | 0.0060 | -3.527 | — |
| — | — | 4.85 | 0.0101 | -3.523 | — |
| — | — | 3.48 | 0.0108 | -3.522 | — |
| — | — | 2.73 | 0.0201 | -3.513 | — |
| Pbca (No. 61) | orthorhombic | 2.70 | 0.0221 | -9.790 | 7.50 |
| — | — | 4.52 | 0.0612 | -3.472 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 8.00 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LaTaO4.
Applications
Where LaTaO4 is used.
Frequently Asked Questions
Common questions about LaTaO4, answered from cross-validated data.
What is LaTaO4?
LaTaO4 is a thermodynamically stable, wide-band-gap insulating perovskite oxide used in materials science research for its dielectric potential.
What is LaTaO4 used for?
What is the band gap of LaTaO4?
Is LaTaO4 a metal, semiconductor, or insulator?
Is LaTaO4 thermodynamically stable?
What is the crystal structure of LaTaO4?
How many polymorphs of LaTaO4 are known?
How is LaTaO4 synthesized?
What elements does LaTaO4 contain?
Where does the data for LaTaO4 come from?
How It Compares
Within the perovskite oxides class.
Unlike the metallic or semi-metallic behavior often found in transition-metal-rich perovskites like LaNiO3, LaTaO4 is defined by its wide-gap insulating nature, placing it closer to the dielectric characteristics of LaAlO3 rather than the magnetic or conductive profiles of LaMnO3 or LaCoO3.
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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