material

Li(CoO2)2

ID:

mp-758122


Material Details

Final Magnetic Moment
1.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-1.462 eV

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

Energy Above Hull / Atom
0.052 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
4.52 g/cm3

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

Decomposes To
Li(CoO2)2
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
Pbcn [60]
Hall
-P 2n 2ab
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Cu (mp-30) <1 0 0> <0 0 1> 0.002 274.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.003 57.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.009 171.8
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.016 317.5
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.018 63.5
InP (mp-20351) <1 1 1> <0 0 1> 0.019 246.6
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.019 301.4
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.023 190.5
GaN (mp-804) <1 0 0> <1 0 1> 0.026 254.0
NaCl (mp-22862) <1 1 0> <0 0 1> 0.026 137.0
C (mp-66) <1 1 1> <0 0 1> 0.027 356.3
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.029 254.0
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.030 226.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.032 356.3
AlN (mp-661) <0 0 1> <0 0 1> 0.033 109.6
AlN (mp-661) <1 1 1> <0 1 0> 0.033 344.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.036 191.8
Ga2O3 (mp-886) <0 1 0> <0 1 1> 0.037 281.3
AlN (mp-661) <1 1 0> <1 1 0> 0.038 301.9
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.041 114.6
AlN (mp-661) <1 0 0> <1 0 0> 0.042 286.4
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.043 229.1
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.045 226.4
CaF2 (mp-2741) <1 1 1> <1 0 1> 0.045 317.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.046 328.8
ZnO (mp-2133) <1 1 1> <1 0 1> 0.047 63.5
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.049 245.7
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.050 254.0
Ag (mp-124) <1 1 0> <0 0 1> 0.052 246.6
SiC (mp-8062) <1 1 0> <0 1 0> 0.053 294.9
GaP (mp-2490) <1 1 1> <1 0 1> 0.056 317.5
Al (mp-134) <1 1 0> <1 0 0> 0.058 114.6
Mg (mp-153) <1 0 0> <1 0 1> 0.059 254.0
C (mp-48) <1 0 1> <0 0 1> 0.064 356.3
C (mp-48) <0 0 1> <0 0 1> 0.066 109.6
TiO2 (mp-390) <1 0 0> <0 0 1> 0.072 109.6
Mg (mp-153) <0 0 1> <0 1 0> 0.073 147.4
Ge(Bi3O5)4 (mp-23352) <1 1 0> <0 1 0> 0.082 147.4
Fe2O3 (mp-24972) <1 0 1> <0 1 1> 0.083 225.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.089 246.6
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.090 191.8
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.092 294.9
NaCl (mp-22862) <1 0 0> <1 0 1> 0.093 63.5
BN (mp-984) <1 0 0> <1 0 1> 0.102 190.5
SiC (mp-8062) <1 0 0> <1 0 1> 0.102 254.0
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.107 150.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.108 191.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.112 109.6
YAlO3 (mp-3792) <1 0 1> <0 1 1> 0.112 337.6
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.117 137.0
Up to 50 entries displayed.
minimal coincident interface area.

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
Li3Fe5O12 (mp-762739) 0.4337 0.150 3
Li2AgF4 (mp-761269) 0.3152 0.034 3
Mg(AgO2)2 (mvc-6513) 0.3829 0.100 3
Zn(WO2)2 (mvc-7113) 0.3030 0.412 3
Li3FeF6 (mp-777475) 0.3983 0.025 3
Li2Mn3(FeO4)3 (mp-767665) 0.4307 0.098 4
Li3Ni5OF11 (mp-766724) 0.4296 0.059 4
Li2Ni4OF8 (mp-766659) 0.4255 0.079 4
Li2Fe4OF8 (mp-849951) 0.4439 0.057 4
LiV2CrO6 (mp-849360) 0.4305 0.106 4
Al2O3 (mp-755175) 0.4034 0.072 2
Ti2O3 (mp-776655) 0.4324 0.079 2
Al2O3 (mp-754624) 0.4236 0.065 2
Sc2O3 (mp-754455) 0.4794 0.086 2
Cr2S3 (mp-13685) 0.4656 0.001 2
Li4V2Cr3Sb3O16 (mp-775451) 0.6547 0.098 5
Li4Mn3Fe2Sb3O16 (mp-775443) 0.6739 0.062 5
Li4Fe3Co2Sn3O16 (mp-775387) 0.6286 0.111 5
Li4Fe3Co2Cu3O16 (mp-763163) 0.6526 0.090 5
Li4Mn3Sn2Sb3O16 (mp-775607) 0.6654 0.060 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

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
-5.7322 eV
Corrected Energy
-184.5979 eV
Uncorrected energy = -160.5019 eV Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV Composition-based energy adjustment (-1.638 eV/atom x 8.0 atoms) = -13.1040 eV Corrected energy = -184.5979 eV

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)