Li4O14P4V2
Li4O14P4V2 has a DFT band gap of 0.26–3.14 eV across 13 reported structures in 5 space groups; its lowest-energy polymorph is monoclinic (P21 (No. 4)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li4O14P4V2, 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.
0.26–3.14 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.
0.017 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.
Near hull (likely stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
2 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li4O14P4V2, 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 | 2.92 | 0.0167 | -7.536 | 2.71 |
| P-1 (No. 2) | triclinic | 3.14 | 0.0365 | -7.516 | 2.92 |
| P21/c (No. 14) | monoclinic | 2.92 | 0.0373 | -7.516 | 2.92 |
| C2/c (No. 15) | monoclinic | 3.13 | 0.0416 | -7.511 | 2.67 |
| P1 (No. 1) | triclinic | 0.26 | 0.0436 | -7.509 | 2.81 |
| P-1 (No. 2) | triclinic | 2.96 | 0.0445 | -7.508 | 2.85 |
| P21/c (No. 14) | monoclinic | 2.16 | 0.0547 | -7.498 | 2.81 |
| C2/c (No. 15) | monoclinic | 2.72 | 0.0601 | -7.493 | 2.46 |
| P-1 (No. 2) | triclinic | 2.91 | 0.0685 | -7.484 | 2.87 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0906 | -7.462 | 2.87 |
| P-1 (No. 2) | triclinic | 0.00 | 2.3350 | -5.218 | 2.87 |
| — | — | — | — | — | 2.85 |
Reference
Frequently Asked Questions
Common questions about Li4O14P4V2, answered from cross-validated data.
What is the band gap of Li4O14P4V2?
Li4O14P4V2 has a DFT-computed band gap of 0.26–3.14 eV across 13 reported structures.
More questions
Is Li4O14P4V2 a metal, semiconductor, or insulator?
With a wide band gap up to 3.14 eV it is an insulator / wide-band-gap material.
Is Li4O14P4V2 thermodynamically stable?
Li4O14P4V2 has a lowest energy above hull of 0.017 eV/atom (near hull (likely stable)).
What is the crystal structure of Li4O14P4V2?
The lowest-energy reported polymorph of Li4O14P4V2 is monoclinic symmetry, space group P21 (No. 4).
What is the density of Li4O14P4V2?
The computed density of the ground-state structure of Li4O14P4V2 is 2.71 g/cm³.
How many polymorphs of Li4O14P4V2 are known?
13 structures of Li4O14P4V2 are reported across 2 databases, spanning 5 distinct space groups.
What elements does Li4O14P4V2 contain?
Li4O14P4V2 contains Li, O, P, and V (4 elements).
Where does the data for Li4O14P4V2 come from?
Li4O14P4V2 data is cross-referenced from materials_project, omat24.
Explore
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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