LiO7P2V
LiO7P2V has a DFT band gap of 0.07–2.63 eV across 24 reported structures in 9 space groups; its lowest-energy polymorph is monoclinic (C2/c (No. 15)). Cross-validated across 2 computational databases.
Overview
Key Properties
Cross-validated computational properties for LiO7P2V, 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.
0.07–2.63 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.
24
2 databases, 9 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiO7P2V, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 2.15 | 0.0000 | -7.851 | 3.04 |
| C2 (No. 5) | monoclinic | 1.89 | 0.0070 | -7.844 | 3.18 |
| P-1 (No. 2) | triclinic | 2.10 | 0.0110 | -7.840 | 2.99 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0163 | -7.835 | 2.97 |
| P21/c (No. 14) | monoclinic | 2.10 | 0.0177 | -7.833 | 2.94 |
| P-1 (No. 2) | triclinic | 2.20 | 0.0236 | -7.827 | 3.04 |
| P21/c (No. 14) | monoclinic | 2.02 | 0.0275 | -7.824 | 3.18 |
| P1 (No. 1) | triclinic | 2.09 | 0.0282 | -7.823 | 2.91 |
| C2/m (No. 12) | monoclinic | 2.04 | 0.0289 | -7.822 | 3.04 |
| P21/c (No. 14) | monoclinic | 2.03 | 0.0297 | -7.821 | 3.05 |
| P1 (No. 1) | triclinic | 1.97 | 0.0324 | -7.819 | 2.77 |
| P21 (No. 4) | monoclinic | 0.00 | 0.0325 | -7.818 | 2.82 |
Reference
Frequently Asked Questions
Common questions about LiO7P2V, answered from cross-validated data.
What is the band gap of LiO7P2V?
LiO7P2V has a DFT-computed band gap of 0.07–2.63 eV across 24 reported structures.
More questions
Is LiO7P2V a metal, semiconductor, or insulator?
With a band gap up to 2.63 eV it is a semiconductor.
Is LiO7P2V thermodynamically stable?
Yes — LiO7P2V sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of LiO7P2V?
The lowest-energy reported polymorph of LiO7P2V is monoclinic symmetry, space group C2/c (No. 15).
What is the density of LiO7P2V?
The computed density of the ground-state structure of LiO7P2V is 3.04 g/cm³.
How many polymorphs of LiO7P2V are known?
24 structures of LiO7P2V are reported across 2 databases, spanning 9 distinct space groups.
What elements does LiO7P2V contain?
LiO7P2V contains Li, O, P, and V (4 elements).
Where does the data for LiO7P2V come from?
LiO7P2V data is cross-referenced from materials_project, nomad.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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