material

CoO

ID:

mp-19128

DOI:

10.17188/1193951


Tags: Cobalt oxide

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
-1.323 eV

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

Energy Above Hull / Atom
0.007 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
5.11 g/cm3

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

Decomposes To
CoO
Band Gap
0.712 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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]
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.001 119.4
C (mp-48) <0 0 1> <0 0 1> 0.001 37.0
Ag (mp-124) <1 1 1> <0 0 1> 0.001 120.1
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.002 86.2
Au (mp-81) <1 1 1> <0 0 1> 0.008 120.1
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.010 212.5
GaSb (mp-1156) <1 1 0> <1 0 1> 0.012 273.7
PbSe (mp-2201) <1 1 0> <1 0 1> 0.013 273.7
WS2 (mp-224) <1 1 0> <1 1 1> 0.015 156.2
PbS (mp-21276) <1 0 0> <1 0 1> 0.015 215.1
CdSe (mp-2691) <1 1 0> <1 0 1> 0.016 273.7
AlN (mp-661) <0 0 1> <0 0 1> 0.020 110.9
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.021 86.2
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.022 92.4
Te2W (mp-22693) <1 1 0> <1 0 0> 0.025 224.0
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.027 189.6
SiC (mp-11714) <1 1 1> <1 0 0> 0.027 275.7
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.030 323.3
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.036 86.2
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.041 179.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.042 137.9
AlN (mp-661) <1 0 1> <1 1 1> 0.042 125.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.046 137.9
C (mp-48) <1 1 1> <1 0 1> 0.049 234.6
SiC (mp-11714) <1 0 0> <1 0 0> 0.050 189.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.051 258.5
SiC (mp-7631) <1 0 0> <1 0 0> 0.053 189.6
SiC (mp-8062) <1 1 0> <1 0 1> 0.054 136.9
InP (mp-20351) <1 0 0> <1 0 1> 0.054 215.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.056 155.1
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.057 176.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.057 230.9
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.059 120.6
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.060 155.1
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.060 189.6
TiO2 (mp-390) <1 0 1> <1 1 0> 0.061 119.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.063 286.4
LaF3 (mp-905) <1 0 0> <0 0 1> 0.064 323.3
Ni (mp-23) <1 1 1> <0 0 1> 0.070 64.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.072 189.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.072 230.9
C (mp-66) <1 0 0> <1 0 1> 0.074 215.1
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.076 149.2
AlN (mp-661) <1 0 0> <1 0 0> 0.080 155.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.082 189.6
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.082 189.6
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.085 273.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.088 64.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.089 17.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.089 29.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
183 116 98 0 0 0
116 183 98 0 0 0
98 98 178 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
10.1 -4.8 -2.9 0 0 0
-4.8 10.1 -2.9 0 0 0
-2.9 -2.9 8.8 0 0 0
0 0 0 34.6 0 0
0 0 0 0 34.6 0
0 0 0 0 0 29.9
Shear Modulus GV
34 GPa
Bulk Modulus KV
130 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
130 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
130 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.38

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.24134 0.00000
0.00000 0.00000 0.00000 -0.24134 0.00000 0.00000
-0.15156 -0.15156 0.82715 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.82715 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.72 -0.00 -0.00
0.00 5.72 0.00
0.00 -0.00 5.63
Dielectric Tensor εij (total)
10.21 -0.00 0.09
-0.00 10.21 0.01
0.10 0.01 8.94
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.69
Polycrystalline dielectric constant εpoly
(total)
9.79
Refractive Index n
2.39
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
50
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Co O
Final Energy/Atom
-6.0580 eV
Corrected Energy
-29.3848 eV
-29.3848 eV = -24.2322 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
  • 43458
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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)