Na4TiO4
Na4TiO4 is a stable, insulating layered sodium transition-metal oxide used in advanced materials research for energy storage applications.
About Na4TiO4
Na4TiO4 is a member of the layered sodium transition-metal oxide family, characterized by its status as a thermodynamically stable phase located on the convex hull. As a wide-gap insulator, it represents a distinct electronic configuration within this chemical class, drawing significant interest for its structural integrity and potential in electrochemical systems.
Its importance lies in its role as a stable host material, which is essential for the development of advanced energy storage technologies. Researchers study this compound to understand how its specific atomic arrangement influences ionic transport and stability, providing a foundation for future battery electrode designs.
Key Properties
Cross-validated computational properties for Na4TiO4, 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 Na4TiO4. 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 Na4TiO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.59 | 0.0000 | -2.339 | — |
| P-1 (No. 2) | triclinic | 3.56 | 0.0000 | -2.312 | — |
| P-1 (No. 2) | triclinic | 3.32 | 0.0000 | -6.094 | 2.72 |
| Cmcm (No. 63) | orthorhombic | 3.49 | 0.0455 | -2.267 | — |
| — | — | 3.48 | 0.0462 | -2.292 | — |
| Cmcm (No. 63) | orthorhombic | 3.24 | 0.0468 | -6.048 | 2.60 |
| — | — | 3.29 | 0.0648 | -2.274 | — |
| — | — | 2.50 | 0.1353 | -2.203 | — |
| — | — | 0.00 | 0.3989 | -1.940 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.59 |
| P-1 (No. 2) | triclinic | — | — | — | 2.66 |
| P-1 (No. 2) | triclinic | — | — | — | 2.69 |
Applications
Where Na4TiO4 is used.
Frequently Asked Questions
Common questions about Na4TiO4, answered from cross-validated data.
What is Na4TiO4?
Na4TiO4 is a stable, insulating layered sodium transition-metal oxide used in advanced materials research for energy storage applications.
What is Na4TiO4 used for?
What is the band gap of Na4TiO4?
Is Na4TiO4 a metal, semiconductor, or insulator?
Is Na4TiO4 thermodynamically stable?
What is the crystal structure of Na4TiO4?
How many polymorphs of Na4TiO4 are known?
What elements does Na4TiO4 contain?
Where does the data for Na4TiO4 come from?
How It Compares
Within the layered sodium transition-metal oxides class.
Within the broader family of layered sodium transition-metal oxides, Na4TiO4 stands out for its specific stoichiometry compared to more common members like NaCoO2 or NaFeO2. While many siblings in this class are widely utilized for their conductive properties, Na4TiO4 is distinguished by its insulating nature, offering a unique structural alternative to the more frequently studied titanates like Na2Ti3O7.
Related Compounds
Other Layered Sodium Transition-Metal 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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