Li9O29P8V3
Li9O29P8V3 has a DFT band gap of 0.02–2.08 eV across 9 reported structures in 2 space groups; its lowest-energy polymorph is trigonal (P-3c1 (No. 165)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li9O29P8V3, 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.
0.02–2.08 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.
9
2 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li9O29P8V3, 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. |
|---|---|---|---|---|---|
| P-3c1 (No. 165) | trigonal | 2.08 | 0.0002 | -7.449 | 2.64 |
| P1 (No. 1) | triclinic | 1.54 | 0.0173 | -7.432 | 2.63 |
| P1 (No. 1) | triclinic | 1.62 | 0.0188 | -7.430 | 2.62 |
| P1 (No. 1) | triclinic | 0.00 | 0.0192 | -7.430 | 2.62 |
| P1 (No. 1) | triclinic | 1.42 | 0.0196 | -7.430 | 2.63 |
| P1 (No. 1) | triclinic | 0.94 | 0.0256 | -7.423 | 2.67 |
| P1 (No. 1) | triclinic | 0.61 | 0.0277 | -7.421 | 2.63 |
| P1 (No. 1) | triclinic | 0.02 | 0.0319 | -7.417 | 2.63 |
| — | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Li9O29P8V3, answered from cross-validated data.
What is the band gap of Li9O29P8V3?
Li9O29P8V3 has a DFT-computed band gap of 0.02–2.08 eV across 9 reported structures.
More questions
Is Li9O29P8V3 a metal, semiconductor, or insulator?
With a band gap up to 2.08 eV it is a semiconductor.
Is Li9O29P8V3 thermodynamically stable?
Yes — Li9O29P8V3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li9O29P8V3?
The lowest-energy reported polymorph of Li9O29P8V3 is trigonal symmetry, space group P-3c1 (No. 165).
What is the density of Li9O29P8V3?
The computed density of the ground-state structure of Li9O29P8V3 is 2.64 g/cm³.
How many polymorphs of Li9O29P8V3 are known?
9 structures of Li9O29P8V3 are reported across 2 databases, spanning 2 distinct space groups.
What elements does Li9O29P8V3 contain?
Li9O29P8V3 contains Li, O, P, and V (4 elements).
Where does the data for Li9O29P8V3 come from?
Li9O29P8V3 data is cross-referenced from materials_project, alexandria.
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Related Compounds
Other Vanadium Phosphate Cathodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- alexandria — Data from alexandria.
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