Li16O36P8V4
Li16O36P8V4 has a DFT band gap of 1.26–3.50 eV across 4 reported structures in 3 space groups; its lowest-energy polymorph is orthorhombic (Pna21 (No. 33)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li16O36P8V4, 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.
1.26–3.50 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.
0.072 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, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li16O36P8V4, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 3.50 | 0.0721 | -7.143 | 2.57 |
| Cmme (No. 67) | orthorhombic | 1.26 | 0.0829 | -7.132 | 2.63 |
| Pnma (No. 62) | orthorhombic | 1.40 | 0.0837 | -7.131 | 1.96 |
| — | — | — | — | — | 2.49 |
Reference
Frequently Asked Questions
Common questions about Li16O36P8V4, answered from cross-validated data.
What is the band gap of Li16O36P8V4?
Li16O36P8V4 has a DFT-computed band gap of 1.26–3.50 eV across 4 reported structures.
More questions
Is Li16O36P8V4 a metal, semiconductor, or insulator?
With a wide band gap up to 3.50 eV it is an insulator / wide-band-gap material.
Is Li16O36P8V4 thermodynamically stable?
Li16O36P8V4 has a lowest energy above hull of 0.072 eV/atom (metastable).
What is the crystal structure of Li16O36P8V4?
The lowest-energy reported polymorph of Li16O36P8V4 is orthorhombic symmetry, space group Pna21 (No. 33).
What is the density of Li16O36P8V4?
The computed density of the ground-state structure of Li16O36P8V4 is 2.57 g/cm³.
How many polymorphs of Li16O36P8V4 are known?
4 structures of Li16O36P8V4 are reported across 2 databases, spanning 3 distinct space groups.
What elements does Li16O36P8V4 contain?
Li16O36P8V4 contains Li, O, P, and V (4 elements).
Where does the data for Li16O36P8V4 come from?
Li16O36P8V4 data is cross-referenced from materials_project, omat24.
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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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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