Na4O20P4Ti4
Na4O20P4Ti4 is a thermodynamically stable, insulating titanate-based compound designed for use as an anode material in energy storage applications.
About Na4O20P4Ti4
Na4O20P4Ti4 is a complex titanate-based compound that functions as a stable anode material. Its structural integrity is confirmed by its position on the convex hull, making it a reliable candidate for electrochemical research where long-term material stability is a primary concern. As a wide-band-gap insulator, this material presents unique challenges and opportunities for charge transport in battery systems. It is primarily investigated for its potential to facilitate stable ion insertion cycles, contributing to the development of next-generation energy storage technologies.
Key Properties
Cross-validated computational properties for Na4O20P4Ti4, 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.
Reported Structures
Lowest-energy structures reported for Na4O20P4Ti4, 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. |
|---|---|---|---|---|---|
| P21 (No. 4) | monoclinic | 2.87 | 0.0004 | -7.922 | 2.77 |
| P21/c (No. 14) | monoclinic | 3.05 | 0.0012 | -7.922 | 3.21 |
| Pna21 (No. 33) | orthorhombic | 3.19 | 0.0053 | -7.917 | 2.81 |
| Pnma (No. 62) | orthorhombic | 2.83 | 0.0177 | -7.905 | 3.15 |
| — | — | — | — | — | 3.00 |
| — | — | — | — | — | 3.21 |
| P21/c (No. 14) | — | — | — | — | — |
| — | — | — | — | — | 3.14 |
Applications
Where Na4O20P4Ti4 is used.
Frequently Asked Questions
Common questions about Na4O20P4Ti4, answered from cross-validated data.
What is Na4O20P4Ti4?
Na4O20P4Ti4 is a thermodynamically stable, insulating titanate-based compound designed for use as an anode material in energy storage applications.
What is Na4O20P4Ti4 used for?
What is the band gap of Na4O20P4Ti4?
Is Na4O20P4Ti4 a metal, semiconductor, or insulator?
Is Na4O20P4Ti4 thermodynamically stable?
What is the crystal structure of Na4O20P4Ti4?
What is the density of Na4O20P4Ti4?
How many polymorphs of Na4O20P4Ti4 are known?
What elements does Na4O20P4Ti4 contain?
Where does the data for Na4O20P4Ti4 come from?
How It Compares
Within the titanate anodes class.
Within the diverse class of titanate anodes, Na4O20P4Ti4 is distinguished by its complex phosphate-titanate framework, which contrasts with the simpler binary and ternary structures found in materials like Na2TiO3 or Na2Ti3O7. While many of its siblings rely on straightforward oxide lattices for ion mobility, this compound utilizes its unique structural configuration to maintain thermodynamic stability, positioning it as a distinct alternative to more conventional lithium or sodium titanate systems.
Related Compounds
Other Titanate Anodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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