LiV2P2HO9
LiV2P2HO9 has a DFT band gap of 1.16 eV across 4 reported structures in 1 space group; its lowest-energy polymorph is monoclinic (P21/m (No. 11)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for LiV2P2HO9, 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.
1.16 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.
0.070 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, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for LiV2P2HO9, 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/m (No. 11) | monoclinic | 1.16 | 0.0700 | -7.760 | 2.88 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.88 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.11 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.96 |
Reference
Frequently Asked Questions
Common questions about LiV2P2HO9, answered from cross-validated data.
What is the band gap of LiV2P2HO9?
LiV2P2HO9 has a DFT-computed band gap of 1.16 eV across 4 reported structures.
More questions
Is LiV2P2HO9 a metal, semiconductor, or insulator?
With a band gap up to 1.16 eV it is a semiconductor.
Is LiV2P2HO9 thermodynamically stable?
LiV2P2HO9 has a lowest energy above hull of 0.070 eV/atom (metastable).
What is the crystal structure of LiV2P2HO9?
The lowest-energy reported polymorph of LiV2P2HO9 is monoclinic symmetry, space group P21/m (No. 11).
What is the density of LiV2P2HO9?
The computed density of the ground-state structure of LiV2P2HO9 is 2.88 g/cm³.
How many polymorphs of LiV2P2HO9 are known?
4 structures of LiV2P2HO9 are reported across 2 databases, spanning 1 distinct space group.
What elements does LiV2P2HO9 contain?
LiV2P2HO9 contains H, Li, O, P, and V (5 elements).
Where does the data for LiV2P2HO9 come from?
LiV2P2HO9 data is cross-referenced from materials_project, mpaloe.
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).
- mpaloe — Data from mpaloe.
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