H3Li4O16P4V2
H3Li4O16P4V2 has a DFT band gap of 0.60 eV across 3 reported structures in 1 space group; its lowest-energy polymorph is triclinic (P1 (No. 1)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for H3Li4O16P4V2, 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.
0.60 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.
0.027 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.
3
2 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for H3Li4O16P4V2, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.60 | 0.0269 | -7.191 | 2.73 |
| — | — | — | — | — | 2.78 |
| — | — | — | — | — | 2.78 |
Reference
Frequently Asked Questions
Common questions about H3Li4O16P4V2, answered from cross-validated data.
What is the band gap of H3Li4O16P4V2?
H3Li4O16P4V2 has a DFT-computed band gap of 0.60 eV across 3 reported structures.
More questions
Is H3Li4O16P4V2 a metal, semiconductor, or insulator?
With a band gap up to 0.60 eV it is a semiconductor.
Is H3Li4O16P4V2 thermodynamically stable?
H3Li4O16P4V2 has a lowest energy above hull of 0.027 eV/atom (metastable).
What is the crystal structure of H3Li4O16P4V2?
The lowest-energy reported polymorph of H3Li4O16P4V2 is triclinic symmetry, space group P1 (No. 1).
What is the density of H3Li4O16P4V2?
The computed density of the ground-state structure of H3Li4O16P4V2 is 2.73 g/cm³.
How many polymorphs of H3Li4O16P4V2 are known?
3 structures of H3Li4O16P4V2 are reported across 2 databases, spanning 1 distinct space group.
What elements does H3Li4O16P4V2 contain?
H3Li4O16P4V2 contains H, Li, O, P, and V (5 elements).
Where does the data for H3Li4O16P4V2 come from?
H3Li4O16P4V2 data is cross-referenced from materials_project, omat24.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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