material

LiCoO2
ID:

mp-1097885
Warnings: [?]
  1. Large change in volume during relaxation.
  2. Large change in a lattice parameter during relaxation.

Material Details

Final Magnetic Moment
2.500 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-1.683 eV

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

Energy Above Hull / Atom
0.103 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
LiCoO2
Band Gap
0.369 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.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li3Co11O14 (mp-761816) 0.1509 0.271 3
Li2Ni5O7 (mp-767264) 0.1533 0.273 3
LiCoO2 (mp-853240) 0.1108 0.075 3
Li5V7O12 (mp-764746) 0.1491 0.369 3
Li5Fe11O16 (mp-762692) 0.1370 0.043 3
Li4V3CoO8 (mp-771711) 0.0873 0.115 4
Li2VGaO4 (mp-770981) 0.1051 0.043 4
Li4TiV3O8 (mp-764005) 0.0935 0.021 4
Li3TiV2O6 (mp-763982) 0.1097 0.026 4
Li5Fe5(SbO6)2 (mp-771103) 0.1112 0.055 4
LiTe3 (mp-27466) 0.2336 0.009 2
Bi2Te3 (mp-568390) 0.2794 0.248 2
In2Se3 (mp-1068548) 0.2830 0.530 2
In2Se3 (mp-20830) 0.2620 0.530 2
Sb2Te3 (mp-1080789) 0.2482 0.129 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.5698 0.139 5
Hg (mp-982872) 0.4067 0.020 1
Sb (mp-632286) 0.4238 0.059 1
Se (mp-7755) 0.4641 0.181 1
Te (mp-10654) 0.4267 0.047 1
Te (mp-105) 0.3538 0.047 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1016/j.elecom.2011.01.003
Commercially available LiCoO2 was used in this work. Cathode composite was coated on Al foil and its composition was LiCoO2:carbon (Super P):PVdF binder=96:2.5:1.5 in weight. LiNi0.5Mn1.5O4 was synt [...]
10.1016/j.electacta.2015.05.110
LiCoO2 was purchased from Hunan Shanshan Advanced Material Co., Ltd. China. LiCoO2 electrode was prepared by coating the N-methyl pyrrolidone (NMP)-based slurry containing LiCoO2 (80 %), PVDF (10 %) a [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition LiCoO2.

Text computed by synthesisproject.org.

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Li_sv Co O
Final Energy/Atom
-5.5919 eV
Corrected Energy
-102.5845 eV
-102.5845 eV = -89.4701 eV (uncorrected energy) - 7.4960 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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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)