material

CoO

ID:

mp-19079

DOI:

10.17188/1193863


Tags: Cobalt oxide - LT Cobalt oxide - I Cobalt(II) oxide Cobalt oxide - II Cobalt oxide Cobalt oxide - Li-doped

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
-1.310 eV

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

Energy Above Hull / Atom
0.020 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
6.35 g/cm3

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

Decomposes To
CoO
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
3m
Crystal System
cubic

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]
Al2O3 (mp-1143) <1 1 0> <1 0 0> -1.527 109.8
Te2W (mp-22693) <0 1 1> <1 0 0> -1.410 292.9
BN (mp-984) <1 0 1> <1 0 0> -1.341 219.7
InAs (mp-20305) <1 1 1> <1 0 0> -0.941 329.5
CdS (mp-672) <0 0 1> <1 0 0> -0.940 91.5
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> -0.938 91.5
ZnTe (mp-2176) <1 1 1> <1 0 0> -0.937 329.5
CaCO3 (mp-3953) <0 0 1> <1 0 0> -0.933 109.8
Mg (mp-153) <0 0 1> <1 0 0> -0.929 183.1
BN (mp-984) <0 0 1> <1 0 0> -0.929 54.9
InP (mp-20351) <1 1 1> <1 0 0> -0.928 183.1
C (mp-66) <1 1 1> <1 0 0> -0.926 109.8
SiO2 (mp-6930) <0 0 1> <1 0 0> -0.915 109.8
TiO2 (mp-2657) <1 1 0> <1 1 0> -0.911 77.7
PbS (mp-21276) <1 1 1> <1 0 0> -0.706 183.1
ZrO2 (mp-2858) <1 0 1> <1 0 0> -0.623 347.9
CdS (mp-672) <1 0 1> <1 1 0> -0.565 129.5
ZnO (mp-2133) <1 0 0> <1 0 0> -0.540 274.6
TeO2 (mp-2125) <0 1 0> <1 1 0> -0.525 207.1
TiO2 (mp-2657) <1 1 1> <1 1 0> -0.411 233.0
Al2O3 (mp-1143) <1 0 0> <1 1 0> -0.398 310.7
TePb (mp-19717) <1 1 0> <1 0 0> -0.389 183.1
TeO2 (mp-2125) <0 0 1> <1 0 0> -0.368 292.9
CdWO4 (mp-19387) <1 1 0> <1 0 0> -0.351 292.9
BaTiO3 (mp-5986) <1 0 1> <1 1 0> -0.349 207.1
NdGaO3 (mp-3196) <0 0 1> <1 0 0> -0.332 311.2
Ga2O3 (mp-886) <1 0 0> <1 1 1> -0.308 126.8
C (mp-48) <1 0 1> <1 0 0> -0.258 219.7
BN (mp-984) <1 1 1> <1 0 0> -0.219 201.4
Ga2O3 (mp-886) <1 1 0> <1 1 1> -0.184 222.0
GaN (mp-804) <0 0 1> <1 1 0> -0.179 181.2
Fe2O3 (mp-24972) <1 0 0> <1 1 0> -0.163 284.8
SiO2 (mp-6930) <1 1 0> <1 1 0> -0.108 284.8
SrTiO3 (mp-4651) <1 0 0> <1 0 0> -0.093 347.9
Cu (mp-30) <1 0 0> <1 1 1> -0.062 158.6
C (mp-48) <1 1 0> <1 0 0> -0.061 164.8
MgF2 (mp-1249) <1 0 1> <1 0 0> -0.047 292.9
YVO4 (mp-19133) <0 0 1> <1 1 1> -0.042 158.6
C (mp-48) <1 1 1> <1 0 0> -0.027 201.4
NdGaO3 (mp-3196) <1 0 0> <1 0 0> -0.024 347.9
CdS (mp-672) <1 0 0> <1 0 0> -0.018 146.5
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> -0.017 128.2
SiC (mp-11714) <1 1 1> <1 1 1> -0.010 222.0
Ga2O3 (mp-886) <1 1 -1> <1 0 0> -0.008 164.8
ZrO2 (mp-2858) <1 1 -1> <1 1 0> -0.007 181.2
ZnO (mp-2133) <1 1 1> <1 0 0> -0.001 292.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.000 164.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.001 146.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.002 207.1
Al (mp-134) <1 0 0> <1 0 0> 0.003 146.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-42 375 375 0 0 0
375 -42 375 0 0 0
375 375 -42 0 0 0
0 0 0 60 0 0
0 0 0 0 60 0
0 0 0 0 0 60
Compliance Tensor Sij (10-12Pa-1)
-1.1 1.3 1.3 0 0 0
1.3 -1.1 1.3 0 0 0
1.3 1.3 -1.1 0 0 0
0 0 0 16.7 0 0
0 0 0 0 16.7 0
0 0 0 0 0 16.7
Shear Modulus GV
-48 GPa
Bulk Modulus KV
236 GPa
Shear Modulus GR
124 GPa
Bulk Modulus KR
236 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
236 GPa
Elastic Anisotropy
-6.92
Poisson's Ratio
0.42

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
72
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Co O
Final Energy/Atom
-6.0446 eV
Corrected Energy
-29.3311 eV
-29.3311 eV = -24.1785 eV (uncorrected energy) - 3.7480 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 9865
  • 61326
  • 29081
  • 53929
  • 29226
  • 624575
  • 53057
  • 53058
  • 53059
  • 624580
  • 245319
  • 245320
  • 245321
  • 245322
  • 245323
  • 245324
  • 28505
  • 28506
  • 76638
  • 174027
  • 17013
  • 29049
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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)