material

LiNiO2

ID:

mp-865631


Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
AFM
Formation Energy / Atom
-1.411 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.68 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Synthesis Descriptions

Spherical [email protected] was prepared similar to our previous work [16] by adding CoSO4 solution containing commercial spherical -Ni(OH)2 powders into 1M KOH and ammonia solution at 60C (the molar ra [...]
LiNiO2 powder (Aldrich), graphite SL-20 (G, Superior Graphite, USA) and KS-15 (G) (Lonza), carbon black (CB, Fluka), poly(vinylidene fluoride) (PVdF, Fluka), vinylene carbonate (VC, Aldrich), lithium [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition LiNiO2.

Text computed by synthesisproject.org.

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Li_sv Ni_pv O
Final Energy/Atom
-4.9146 eV
Corrected Energy
-46.4542 eV
-46.4542 eV = -39.3171 eV (uncorrected energy) - 4.3280 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)