NaLaTiO4
NaLaTiO4 is a semiconducting layered oxide containing sodium, lanthanum, and titanium that is considered a viable target for experimental synthesis.
About NaLaTiO4
NaLaTiO4 is a complex layered oxide that integrates sodium, lanthanum, and titanium within its crystalline framework. As a semiconducting material, it represents a specialized member of the broader family of sodium-based oxides, characterized by a structural arrangement that suggests potential for ion mobility and electronic tuning.
Its status as a near-hull material indicates that it is likely synthesizable under controlled laboratory conditions. This stability makes it an intriguing subject for materials scientists investigating new host structures for electrochemical applications or as a precursor in the development of functional ceramic oxides.
Key Properties
Cross-validated computational properties for NaLaTiO4, 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.
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 NaLaTiO4. 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 NaLaTiO4, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 2.47 | 0.0013 | -3.214 | — |
| P4/nmm (No. 129) | tetragonal | 2.42 | 0.0090 | -8.224 | 4.80 |
| — | — | 2.46 | 0.0136 | -3.203 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting NaLaTiO4.
Applications
Where NaLaTiO4 is used.
Frequently Asked Questions
Common questions about NaLaTiO4, answered from cross-validated data.
What is NaLaTiO4?
NaLaTiO4 is a semiconducting layered oxide containing sodium, lanthanum, and titanium that is considered a viable target for experimental synthesis.
What is NaLaTiO4 used for?
What is the band gap of NaLaTiO4?
Is NaLaTiO4 a metal, semiconductor, or insulator?
Is NaLaTiO4 thermodynamically stable?
What is the crystal structure of NaLaTiO4?
How many polymorphs of NaLaTiO4 are known?
How is NaLaTiO4 synthesized?
What elements does NaLaTiO4 contain?
Where does the data for NaLaTiO4 come from?
How It Compares
Within the layered sodium transition-metal oxides class.
Within the diverse class of layered sodium transition-metal oxides, NaLaTiO4 occupies a unique niche compared to more conventional battery-cathode materials like NaCoO2 or NaFeO2. While many of its siblings are primarily studied for their intercalation properties in sodium-ion batteries, the inclusion of lanthanum in the lattice distinguishes NaLaTiO4, potentially offering different structural stability and electronic behavior than the simpler binary or ternary oxides like Na2TiO3 or Na2Ti3O7.
Related Compounds
Other Layered Sodium Transition-Metal 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
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