H2Li2O16P4V2
H2Li2O16P4V2 has a DFT band gap of 1.25–1.54 eV across 13 reported structures in 3 space groups; its lowest-energy polymorph is monoclinic (Pc (No. 7)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for H2Li2O16P4V2, 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.
1.25–1.54 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.
0.045 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.
13
2 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for H2Li2O16P4V2, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 1.54 | 0.0447 | -7.469 | 2.93 |
| P21 (No. 4) | monoclinic | 1.48 | 0.0461 | -7.468 | 2.93 |
| P21 (No. 4) | monoclinic | 1.45 | 0.0469 | -7.467 | 2.95 |
| P1 (No. 1) | triclinic | 1.43 | 0.0470 | -7.467 | 2.95 |
| P1 (No. 1) | triclinic | 1.44 | 0.0474 | -7.467 | 2.95 |
| P1 (No. 1) | triclinic | 1.45 | 0.0485 | -7.466 | 2.95 |
| P21 (No. 4) | monoclinic | 1.35 | 0.0492 | -7.465 | 2.96 |
| P1 (No. 1) | triclinic | 1.45 | 0.0500 | -7.464 | 2.96 |
| P1 (No. 1) | triclinic | 1.40 | 0.0510 | -7.463 | 2.95 |
| P1 (No. 1) | triclinic | 1.45 | 0.0512 | -7.463 | 2.95 |
| P21 (No. 4) | monoclinic | 1.25 | 0.0688 | -7.445 | 2.96 |
| P1 (No. 1) | triclinic | 0.00 | 1.2113 | -6.303 | 2.96 |
Reference
Frequently Asked Questions
Common questions about H2Li2O16P4V2, answered from cross-validated data.
What is the band gap of H2Li2O16P4V2?
H2Li2O16P4V2 has a DFT-computed band gap of 1.25–1.54 eV across 13 reported structures.
More questions
Is H2Li2O16P4V2 a metal, semiconductor, or insulator?
With a band gap up to 1.54 eV it is a semiconductor.
Is H2Li2O16P4V2 thermodynamically stable?
H2Li2O16P4V2 has a lowest energy above hull of 0.045 eV/atom (metastable).
What is the crystal structure of H2Li2O16P4V2?
The lowest-energy reported polymorph of H2Li2O16P4V2 is monoclinic symmetry, space group Pc (No. 7).
What is the density of H2Li2O16P4V2?
The computed density of the ground-state structure of H2Li2O16P4V2 is 2.93 g/cm³.
How many polymorphs of H2Li2O16P4V2 are known?
13 structures of H2Li2O16P4V2 are reported across 2 databases, spanning 3 distinct space groups.
What elements does H2Li2O16P4V2 contain?
H2Li2O16P4V2 contains H, Li, O, P, and V (5 elements).
Where does the data for H2Li2O16P4V2 come from?
H2Li2O16P4V2 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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