Na40O90P20Ti10
Na40O90P20Ti10 has a DFT band gap of 2.74–2.85 eV across 3 reported structures in 2 space groups; its lowest-energy polymorph is monoclinic (P2/c (No. 13)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Na40O90P20Ti10, 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.
2.74–2.85 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
2 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Na40O90P20Ti10, 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. |
|---|---|---|---|---|---|
| P2/c (No. 13) | monoclinic | 2.85 | 0.0000 | -7.073 | 2.71 |
| Cmme (No. 67) | orthorhombic | 2.74 | 0.0021 | -7.070 | 2.69 |
| — | — | — | — | — | 2.71 |
Reference
Frequently Asked Questions
Common questions about Na40O90P20Ti10, answered from cross-validated data.
What is the band gap of Na40O90P20Ti10?
Na40O90P20Ti10 has a DFT-computed band gap of 2.74–2.85 eV across 3 reported structures.
More questions
Is Na40O90P20Ti10 a metal, semiconductor, or insulator?
With a band gap up to 2.85 eV it is a semiconductor.
Is Na40O90P20Ti10 thermodynamically stable?
Yes — Na40O90P20Ti10 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Na40O90P20Ti10?
The lowest-energy reported polymorph of Na40O90P20Ti10 is monoclinic symmetry, space group P2/c (No. 13).
What is the density of Na40O90P20Ti10?
The computed density of the ground-state structure of Na40O90P20Ti10 is 2.71 g/cm³.
How many polymorphs of Na40O90P20Ti10 are known?
3 structures of Na40O90P20Ti10 are reported across 2 databases, spanning 2 distinct space groups.
What elements does Na40O90P20Ti10 contain?
Na40O90P20Ti10 contains Na, O, P, and Ti (4 elements).
Where does the data for Na40O90P20Ti10 come from?
Na40O90P20Ti10 data is cross-referenced from materials_project, omat24.
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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).
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