Li6Ni6O24P6
Li6Ni6O24P6 has a DFT band gap of 2.57–4.32 eV across 65 reported structures in 23 space groups. Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li6Ni6O24P6, 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.
2.57–4.32 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.
65
2 databases, 23 space groups
Reference
Frequently Asked Questions
Common questions about Li6Ni6O24P6, answered from cross-validated data.
What is the band gap of Li6Ni6O24P6?
Li6Ni6O24P6 has a DFT-computed band gap of 2.57–4.32 eV across 65 reported structures.
More questions
Is Li6Ni6O24P6 a metal, semiconductor, or insulator?
With a wide band gap up to 4.32 eV it is an insulator / wide-band-gap material.
Is Li6Ni6O24P6 thermodynamically stable?
Yes — Li6Ni6O24P6 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of Li6Ni6O24P6 are known?
65 structures of Li6Ni6O24P6 are reported across 2 databases, spanning 23 distinct space groups.
What elements does Li6Ni6O24P6 contain?
Li6Ni6O24P6 contains Li, Ni, O, and P (4 elements).
Where does the data for Li6Ni6O24P6 come from?
Li6Ni6O24P6 data is cross-referenced from latticegraph.
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Related Compounds
Other Olivine Phosphate Cathodes in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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