Li8O40P8V8
Li8O40P8V8 has a DFT band gap of 1.04–3.16 eV across 23 reported structures in 11 space groups; its lowest-energy polymorph is orthorhombic (Pnma (No. 62)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li8O40P8V8, 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.
1.04–3.16 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.
23
2 databases, 11 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li8O40P8V8, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.56 | 0.0000 | -7.810 | 3.20 |
| P-1 (No. 2) | triclinic | 1.55 | 0.0071 | -7.803 | 3.18 |
| C2/c (No. 15) | monoclinic | 1.27 | 0.0270 | -7.783 | 3.21 |
| P21/c (No. 14) | monoclinic | 1.71 | 0.0275 | -7.782 | 3.17 |
| Pna21 (No. 33) | orthorhombic | 2.53 | 0.0319 | -7.778 | 3.23 |
| Aem2 (No. 39) | orthorhombic | 2.47 | 0.0379 | -7.772 | 3.05 |
| Pna21 (No. 33) | orthorhombic | 1.63 | 0.0481 | -7.762 | 2.62 |
| P212121 (No. 19) | orthorhombic | 3.16 | 0.0561 | -7.754 | 2.77 |
| P21 (No. 4) | monoclinic | 1.64 | 0.0565 | -7.753 | 2.69 |
| P212121 (No. 19) | orthorhombic | 2.98 | 0.0601 | -7.750 | 2.53 |
| P-1 (No. 2) | triclinic | 1.38 | 0.0611 | -7.749 | 2.72 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0647 | -7.745 | 2.80 |
Reference
Frequently Asked Questions
Common questions about Li8O40P8V8, answered from cross-validated data.
What is the band gap of Li8O40P8V8?
Li8O40P8V8 has a DFT-computed band gap of 1.04–3.16 eV across 23 reported structures.
More questions
Is Li8O40P8V8 a metal, semiconductor, or insulator?
With a wide band gap up to 3.16 eV it is an insulator / wide-band-gap material.
Is Li8O40P8V8 thermodynamically stable?
Yes — Li8O40P8V8 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li8O40P8V8?
The lowest-energy reported polymorph of Li8O40P8V8 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Li8O40P8V8?
The computed density of the ground-state structure of Li8O40P8V8 is 3.20 g/cm³.
How many polymorphs of Li8O40P8V8 are known?
23 structures of Li8O40P8V8 are reported across 2 databases, spanning 11 distinct space groups.
What elements does Li8O40P8V8 contain?
Li8O40P8V8 contains Li, O, P, and V (4 elements).
Where does the data for Li8O40P8V8 come from?
Li8O40P8V8 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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