Li2O4PV
Li2O4PV has a DFT band gap of 1.26–2.97 eV across 12 reported structures in 7 space groups; its lowest-energy polymorph is monoclinic (P21/c (No. 14)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li2O4PV, 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.
1.26–2.97 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.
0.029 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.
12
2 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2O4PV, 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/c (No. 14) | monoclinic | 1.31 | 0.0285 | -7.529 | 2.86 |
| P21/c (No. 14) | monoclinic | 1.26 | 0.0385 | -7.519 | 2.78 |
| P-3 (No. 147) | trigonal | 0.00 | 0.0387 | -7.519 | 2.87 |
| Cc (No. 9) | monoclinic | 1.54 | 0.0388 | -7.519 | 2.98 |
| P21/c (No. 14) | monoclinic | 2.64 | 0.0410 | -7.516 | 2.91 |
| P21 (No. 4) | monoclinic | 1.49 | 0.0443 | -7.513 | 2.95 |
| Pc (No. 7) | monoclinic | 1.58 | 0.0482 | -7.509 | 3.04 |
| P-3 (No. 147) | trigonal | 0.00 | 0.0531 | -7.504 | 2.86 |
| Cm (No. 8) | monoclinic | 1.46 | 0.0554 | -7.502 | 3.09 |
| P21 (No. 4) | monoclinic | 1.47 | 0.0558 | -7.502 | 3.08 |
| P212121 (No. 19) | orthorhombic | 2.97 | 0.0768 | -7.481 | 2.58 |
| — | — | — | — | — | 3.46 |
Reference
Frequently Asked Questions
Common questions about Li2O4PV, answered from cross-validated data.
What is the band gap of Li2O4PV?
Li2O4PV has a DFT-computed band gap of 1.26–2.97 eV across 12 reported structures.
More questions
Is Li2O4PV a metal, semiconductor, or insulator?
With a band gap up to 2.97 eV it is a semiconductor.
Is Li2O4PV thermodynamically stable?
Li2O4PV has a lowest energy above hull of 0.029 eV/atom (metastable).
What is the crystal structure of Li2O4PV?
The lowest-energy reported polymorph of Li2O4PV is monoclinic symmetry, space group P21/c (No. 14).
What is the density of Li2O4PV?
The computed density of the ground-state structure of Li2O4PV is 2.86 g/cm³.
How many polymorphs of Li2O4PV are known?
12 structures of Li2O4PV are reported across 2 databases, spanning 7 distinct space groups.
What elements does Li2O4PV contain?
Li2O4PV contains Li, O, P, and V (4 elements).
Where does the data for Li2O4PV come from?
Li2O4PV 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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