Li6Ni6O24P6
Li6Ni6O24P6 has a DFT band gap of 2.57–4.32 eV across 65 reported structures in 23 space groups; its lowest-energy polymorph is orthorhombic (Pnma (No. 62)). 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
Crystallography
Reported Structures
Lowest-energy structures reported for Li6Ni6O24P6, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 3.42 | 0.0000 | -7.065 | 3.75 |
| P212121 (No. 19) | orthorhombic | 4.32 | 0.0007 | -7.064 | 3.75 |
| Cmcm (No. 63) | orthorhombic | 3.50 | 0.0093 | -7.055 | 3.85 |
| Pna21 (No. 33) | orthorhombic | 3.38 | 0.0106 | -7.054 | 3.87 |
| Pnma (No. 62) | orthorhombic | 3.73 | 0.0221 | -7.042 | 3.83 |
| Pnma (No. 62) | orthorhombic | 3.64 | 0.0280 | -7.037 | 3.59 |
| P21/c (No. 14) | monoclinic | 3.23 | 0.0314 | -7.033 | 3.11 |
| Pna21 (No. 33) | orthorhombic | 3.51 | 0.0325 | -7.032 | 3.11 |
| Pc (No. 7) | monoclinic | 3.47 | 0.0342 | -7.030 | 3.05 |
| Pna21 (No. 33) | orthorhombic | 3.44 | 0.0351 | -7.029 | 3.11 |
| Pca21 (No. 29) | orthorhombic | 3.55 | 0.0376 | -7.027 | 3.13 |
| R3 (No. 146) | trigonal | 3.46 | 0.0426 | -7.022 | 3.19 |
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).
What is the crystal structure of Li6Ni6O24P6?
The lowest-energy reported polymorph of Li6Ni6O24P6 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Li6Ni6O24P6?
The computed density of the ground-state structure of Li6Ni6O24P6 is 3.75 g/cm³.
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 materials_project.
Explore
Related Compounds
Other Olivine Phosphate Cathodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
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