material

CoO2

ID:

mp-714976

DOI:

10.17188/1286657


Tags: Cobalt(IV) oxide - B

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
-1.111 eV

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

Energy Above Hull / Atom
0.027 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
4.79 g/cm3

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

Decomposes To
CoO2
Band Gap
1.117 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
P3m1 [164]
Hall
-P 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 ↑ ↓

  • 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]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 131.7
PbS (mp-21276) <1 1 1> <0 0 1> 0.000 62.4
Ag (mp-124) <1 1 1> <0 0 1> 0.001 90.1
Te2W (mp-22693) <0 0 1> <1 0 0> 0.007 154.5
Au (mp-81) <1 1 1> <0 0 1> 0.007 90.1
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.008 128.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.008 206.0
Ge (mp-32) <1 1 1> <0 0 1> 0.008 173.2
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.010 206.0
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.014 128.8
SiC (mp-7631) <1 1 0> <1 1 1> 0.015 163.5
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.015 267.6
SiC (mp-11714) <1 1 0> <1 1 1> 0.015 163.5
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.016 206.0
CdS (mp-672) <1 1 1> <1 1 1> 0.016 210.2
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.017 218.9
Cu (mp-30) <1 1 1> <0 0 1> 0.018 90.1
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.020 218.9
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.025 190.1
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.026 231.8
SiC (mp-7631) <1 1 1> <1 1 1> 0.034 163.5
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.034 267.6
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.034 141.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.038 200.7
GaAs (mp-2534) <1 1 1> <0 0 1> 0.038 173.2
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.039 219.3
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.041 154.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.047 131.7
InP (mp-20351) <1 1 0> <1 1 0> 0.047 200.7
Te2W (mp-22693) <1 1 1> <1 0 0> 0.048 115.9
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.052 221.8
AlN (mp-661) <1 1 1> <1 1 1> 0.054 140.1
CdS (mp-672) <1 0 0> <1 0 0> 0.056 115.9
TiO2 (mp-390) <1 1 1> <1 0 1> 0.057 160.8
C (mp-48) <1 1 0> <1 0 1> 0.057 131.6
CdS (mp-672) <1 0 1> <1 0 1> 0.058 131.6
CdS (mp-672) <1 1 0> <1 1 0> 0.060 200.7
C (mp-48) <1 0 0> <0 0 1> 0.061 76.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.063 214.8
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.063 116.8
C (mp-48) <1 0 1> <1 1 1> 0.066 140.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.066 173.2
LaF3 (mp-905) <1 0 0> <1 1 1> 0.068 210.2
PbSe (mp-2201) <1 1 0> <1 0 1> 0.068 277.8
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.069 141.6
GaSb (mp-1156) <1 1 0> <1 0 1> 0.074 277.8
Bi2Te3 (mp-34202) <1 0 0> <1 0 0> 0.074 141.6
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.075 117.0
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.079 141.6
CdSe (mp-2691) <1 1 0> <1 0 1> 0.082 277.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
253 79 21 -4 -0 0
79 253 21 4 0 0
21 21 47 0 0 0
-4 4 0 11 0 0
-0 0 0 0 11 -4
0 0 0 0 -4 87
Compliance Tensor Sij (10-12Pa-1)
4.5 -1.3 -1.4 1.8 0 0
-1.3 4.5 -1.4 -1.8 0 0
-1.4 -1.4 22.4 0 0 0
1.8 -1.8 0 90.7 0 0
0 0 0 0 90.7 3.7
0 0 0 0 3.7 11.6
Shear Modulus GV
51 GPa
Bulk Modulus KV
89 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
66 GPa
Elastic Anisotropy
8.23
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
35
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Co O
Final Energy/Atom
-5.6786 eV
Corrected Energy
-40.6286 eV
-40.6286 eV = -34.0714 eV (uncorrected energy) - 3.7480 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 88722
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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)