Na4Ti5O12
Na4Ti5O12 is a stable, semiconducting layered oxide material primarily investigated for its role in advanced electrochemical energy storage applications.
About Na4Ti5O12
Na4Ti5O12 is a semiconducting member of the layered sodium transition-metal oxide family. Its position on the convex hull indicates that it is a thermodynamically stable phase, making it a robust candidate for structural investigations within the field of solid-state chemistry.
This compound is primarily of interest for its electrochemical properties, which are highly relevant to the development of next-generation battery technologies. Its layered architecture provides a framework for ionic mobility, positioning it as a significant material for research into efficient sodium-ion transport.
Key Properties
Cross-validated computational properties for Na4Ti5O12, 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 Na4Ti5O12. 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 Na4Ti5O12, 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. |
|---|---|---|---|---|---|
| — | — | 2.59 | 0.0000 | -2.930 | — |
| P-3 (No. 147) | trigonal | 2.57 | 0.0000 | -2.938 | — |
| P-1 (No. 2) | triclinic | 2.91 | 0.0063 | -8.062 | 3.40 |
| — | — | 2.71 | 0.0130 | -2.917 | — |
| — | — | 2.65 | 0.0330 | -2.897 | — |
| C2/c (No. 15) | monoclinic | 2.76 | 0.0340 | -8.034 | 3.34 |
| P3 (No. 143) | trigonal | — | — | — | 3.71 |
| P-3 (No. 147) | trigonal | — | — | — | 3.60 |
| P-3 (No. 147) | trigonal | — | — | — | 3.77 |
| P-3 (No. 147) | trigonal | — | — | — | 3.71 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Na4Ti5O12.
Applications
Where Na4Ti5O12 is used.
Frequently Asked Questions
Common questions about Na4Ti5O12, answered from cross-validated data.
What is Na4Ti5O12?
Na4Ti5O12 is a stable, semiconducting layered oxide material primarily investigated for its role in advanced electrochemical energy storage applications.
What is Na4Ti5O12 used for?
What is the band gap of Na4Ti5O12?
Is Na4Ti5O12 a metal, semiconductor, or insulator?
Is Na4Ti5O12 thermodynamically stable?
What is the crystal structure of Na4Ti5O12?
What is the density of Na4Ti5O12?
How many polymorphs of Na4Ti5O12 are known?
How is Na4Ti5O12 synthesized?
What elements does Na4Ti5O12 contain?
Where does the data for Na4Ti5O12 come from?
How It Compares
Within the layered sodium transition-metal oxides class.
Within the diverse group of layered sodium transition-metal oxides, Na4Ti5O12 distinguishes itself from siblings like Na2Ti3O7 through its specific stoichiometry and structural stability. While compounds like NaCoO2 and NaMnO2 are frequently explored for their cathode potential, Na4Ti5O12 offers a unique structural profile that contributes to the broader understanding of titanium-based sodium oxides.
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)
- 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.
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