LiV3P5O19
LiV3P5O19 has a DFT band gap of 1.07 eV across 4 reported structures in 1 space group; its lowest-energy polymorph is monoclinic (Cm (No. 8)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for LiV3P5O19, 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.
1.07 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.
0.079 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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
2 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for LiV3P5O19, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 1.07 | 0.0791 | -7.932 | 2.54 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.54 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.61 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.75 |
Reference
Frequently Asked Questions
Common questions about LiV3P5O19, answered from cross-validated data.
What is the band gap of LiV3P5O19?
LiV3P5O19 has a DFT-computed band gap of 1.07 eV across 4 reported structures.
More questions
Is LiV3P5O19 a metal, semiconductor, or insulator?
With a band gap up to 1.07 eV it is a semiconductor.
Is LiV3P5O19 thermodynamically stable?
LiV3P5O19 has a lowest energy above hull of 0.079 eV/atom (metastable).
What is the crystal structure of LiV3P5O19?
The lowest-energy reported polymorph of LiV3P5O19 is monoclinic symmetry, space group Cm (No. 8).
What is the density of LiV3P5O19?
The computed density of the ground-state structure of LiV3P5O19 is 2.54 g/cm³.
How many polymorphs of LiV3P5O19 are known?
4 structures of LiV3P5O19 are reported across 2 databases, spanning 1 distinct space group.
What elements does LiV3P5O19 contain?
LiV3P5O19 contains Li, O, P, and V (4 elements).
Where does the data for LiV3P5O19 come from?
LiV3P5O19 data is cross-referenced from materials_project, mpaloe.
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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).
- mpaloe — Data from mpaloe.
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