LiO4PV
LiO4PV has a DFT band gap of 0.65–3.04 eV across 23 reported structures in 16 space groups; its lowest-energy polymorph is orthorhombic (Cmcm (No. 63)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for LiO4PV, 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.
0.65–3.04 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, 16 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiO4PV, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 2.78 | 0.0000 | -7.814 | 3.43 |
| Pnma (No. 62) | orthorhombic | 3.04 | 0.0063 | -7.808 | 3.31 |
| Pbcn (No. 60) | orthorhombic | 2.86 | 0.0098 | -7.804 | 3.42 |
| Pna21 (No. 33) | orthorhombic | 2.87 | 0.0107 | -7.803 | 3.41 |
| Pnma (No. 62) | orthorhombic | 2.83 | 0.0206 | -7.793 | 3.42 |
| P21/c (No. 14) | monoclinic | 1.96 | 0.0340 | -7.669 | 2.75 |
| R-3 (No. 148) | trigonal | 2.58 | 0.0530 | -7.761 | 3.02 |
| P1 (No. 1) | triclinic | 1.31 | 0.0626 | -7.640 | 2.81 |
| P31c (No. 159) | trigonal | 2.53 | 0.0646 | -7.749 | 3.18 |
| C2/c (No. 15) | monoclinic | 1.35 | 0.0695 | -7.633 | 3.02 |
| Imma (No. 74) | orthorhombic | 2.03 | 0.0710 | -7.743 | 3.73 |
| P-1 (No. 2) | triclinic | 2.58 | 0.0744 | -7.739 | 3.26 |
Reference
Frequently Asked Questions
Common questions about LiO4PV, answered from cross-validated data.
What is the band gap of LiO4PV?
LiO4PV has a DFT-computed band gap of 0.65–3.04 eV across 23 reported structures.
More questions
Is LiO4PV a metal, semiconductor, or insulator?
With a wide band gap up to 3.04 eV it is an insulator / wide-band-gap material.
Is LiO4PV thermodynamically stable?
Yes — LiO4PV sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of LiO4PV?
The lowest-energy reported polymorph of LiO4PV is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of LiO4PV?
The computed density of the ground-state structure of LiO4PV is 3.43 g/cm³.
How many polymorphs of LiO4PV are known?
23 structures of LiO4PV are reported across 2 databases, spanning 16 distinct space groups.
What elements does LiO4PV contain?
LiO4PV contains Li, O, P, and V (4 elements).
Where does the data for LiO4PV come from?
LiO4PV data is cross-referenced from materials_project, nomad.
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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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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