material

LiCoO2

ID:

mp-24850

DOI:

10.17188/1200264


Tags: Lithium cobaltate(III) Lithium cobalt dioxide Lithium cobalt(III) oxide Lithium cobalt oxide Lithium iron(III) oxide Lithium cobalt(III) dioxide High pressure experimental phase Lithium cobalt oxide (1/1/2)

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
Non-magnetic
Formation Energy / Atom
-1.790 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
4.92 g/cm3

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

Decomposes To
Stable
Band Gap
2.150 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

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]
Au (mp-81) <1 1 1> <0 0 1> 0.000 90.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.002 166.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.003 62.6
Cu (mp-30) <1 1 1> <0 0 1> 0.003 90.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.006 132.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.008 79.9
Ag (mp-124) <1 1 1> <0 0 1> 0.010 90.4
C (mp-48) <1 1 1> <0 0 1> 0.011 236.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.013 319.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.015 132.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.017 319.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.021 199.6
Ge (mp-32) <1 1 1> <0 0 1> 0.022 173.8
C (mp-48) <1 0 0> <0 0 1> 0.025 76.5
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.026 222.5
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.028 207.5
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.031 243.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.034 194.7
ZnO (mp-2133) <1 0 1> <0 0 1> 0.035 118.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.035 79.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.035 146.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.040 319.4
C (mp-48) <1 0 1> <0 0 1> 0.040 159.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.045 278.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.049 27.8
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.051 285.1
C (mp-48) <0 0 1> <0 0 1> 0.052 20.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.057 173.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.058 138.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.058 90.4
WS2 (mp-224) <1 0 1> <1 0 0> 0.059 319.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.061 27.8
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.061 207.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.069 159.7
Mg (mp-153) <1 0 0> <1 0 1> 0.071 202.7
TiO2 (mp-390) <1 0 0> <0 0 1> 0.073 111.2
Ni (mp-23) <1 1 0> <1 1 0> 0.078 69.2
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.081 299.0
TePb (mp-19717) <1 1 0> <0 0 1> 0.081 243.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.084 215.5
SiC (mp-8062) <1 1 0> <0 0 1> 0.086 187.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.087 340.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.087 173.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.095 222.5
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.098 55.6
ZnO (mp-2133) <1 1 1> <1 0 0> 0.098 159.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.101 79.9
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.102 222.5
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.107 243.3
Al (mp-134) <1 1 1> <0 0 1> 0.110 27.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
233 104 51 -46 -0 0
104 233 51 46 0 0
51 51 196 0 -0 0
-46 46 0 30 0 0
-0 0 -0 0 30 -46
0 0 0 0 -46 65
Compliance Tensor Sij (10-12Pa-1)
-35.1 38.3 -0.8 -113 0 0
38.3 -35.1 -0.8 113 0 0
-0.8 -0.8 5.5 0 0 0
-113 113 0 -315 0 0
0 0 0 0 -315 -226.1
0 0 0 0 -226.1 -146.8
Shear Modulus GV
55 GPa
Bulk Modulus KV
119 GPa
Shear Modulus GR
-5 GPa
Bulk Modulus KR
116 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
118 GPa
Elastic Anisotropy
-55.48
Poisson's Ratio
0.40

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li4Cr3GaO8 (mp-770277) 0.1062 0.017 4
Li4Cr3GaO8 (mp-770253) 0.1013 0.017 4
Li5Fe(Ni2O5)2 (mp-768013) 0.1179 0.011 4
Li2CoO2F (mp-764063) 0.0993 0.007 4
Li3Cr2FeO6 (mp-773312) 0.1186 0.001 4
AgBr (mp-570301) 0.3361 0.041 2
VO (mp-714885) 0.3129 0.030 2
AgTe3 (mp-28246) 0.3409 0.011 2
Bi2Te3 (mp-568390) 0.2518 0.245 2
HgO (mp-545619) 0.3550 0.144 2
NaLuS2 (mp-9035) 0.0693 0.000 3
Sr2HN (mp-690794) 0.0628 0.000 3
EuBaO2 (mp-754392) 0.0170 0.029 3
LiFeO2 (mp-19419) 0.0307 0.345 3
Ba2PCl (mp-27869) 0.0336 0.000 3
Hg (mp-982872) 0.3653 0.020 1
Te (mp-105) 0.3943 0.042 1
K (mp-998881) 0.3677 0.116 1
P (mp-604573) 0.3890 0.141 1
Te (mp-10654) 0.3953 0.044 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

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
-5.6921 eV
Corrected Energy
-26.0471 eV
-26.0471 eV = -22.7685 eV (uncorrected energy) - 1.8740 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 193442
  • 164802
  • 51767
  • 164320
  • 51381
  • 246414
  • 29225
  • 51182
  • 180989
  • 182443
  • 182444
  • 248640
  • 248635
  • 156395
  • 246412
  • 172909
  • 246413
  • 246411
  • 182346
  • 160714
  • 155284
  • 98270
  • 164801
  • 182442
  • 51382
Submitted by
User remarks:
  • Lithium cobalt dioxide
  • High pressure experimental phase

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)