material

CoO

ID:

mp-715460

DOI:

10.17188/1286674


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
-1.330 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
5.14 g/cm3

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

Decomposes To
Stable
Band Gap
0.588 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
F43m [216]
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]
GaSb (mp-1156) <1 1 0> <1 1 0> 0.000 328.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.002 328.2
PbSe (mp-2201) <1 1 0> <1 1 0> 0.003 328.2
Ag (mp-124) <1 1 0> <1 1 0> 0.004 268.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.014 105.5
AlN (mp-661) <0 0 1> <1 1 1> 0.015 109.6
SiC (mp-7631) <1 0 0> <1 1 0> 0.017 328.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.019 189.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.026 189.9
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.030 238.7
Cu (mp-30) <1 0 0> <1 0 0> 0.034 105.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.034 189.9
Au (mp-81) <1 1 0> <1 1 0> 0.035 268.5
C (mp-66) <1 1 0> <1 1 0> 0.045 328.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.045 105.5
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.048 328.2
BN (mp-984) <1 1 1> <1 0 0> 0.050 274.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.051 328.9
BN (mp-984) <0 0 1> <1 1 1> 0.053 146.2
C (mp-48) <0 0 1> <1 1 1> 0.054 36.5
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.055 146.2
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.059 126.6
C (mp-48) <1 0 1> <1 0 0> 0.063 316.5
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.066 255.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.068 328.2
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.069 126.6
Cu (mp-30) <1 1 1> <1 0 0> 0.070 316.5
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.071 182.7
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.074 119.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.074 84.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.081 328.2
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.082 268.5
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.082 105.5
C (mp-48) <1 0 0> <1 0 0> 0.091 232.1
KCl (mp-23193) <1 1 1> <1 0 0> 0.099 211.0
CdS (mp-672) <1 1 1> <1 1 0> 0.102 208.9
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.106 126.6
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.108 179.0
AlN (mp-661) <1 0 0> <1 1 0> 0.124 268.5
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.129 126.6
Ge (mp-32) <1 0 0> <1 0 0> 0.133 168.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.135 189.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.138 147.7
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.138 316.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.139 274.3
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.142 119.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.149 89.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.152 109.6
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.154 358.7
WS2 (mp-224) <1 0 0> <1 1 1> 0.156 182.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
145 122 122 0 0 0
122 145 122 0 0 0
122 122 145 0 0 0
0 0 0 59 0 0
0 0 0 0 59 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
29.4 -13.4 -13.4 0 0 0
-13.4 29.4 -13.4 0 0 0
-13.4 -13.4 29.4 0 0 0
0 0 0 16.8 0 0
0 0 0 0 16.8 0
0 0 0 0 0 16.8
Shear Modulus GV
40 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
129 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
3.93
Poisson's Ratio
0.39

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.35 -0.01 -0.07
0.05 6.40 -0.03
-0.04 -0.05 6.43
Dielectric Tensor εij (total)
10.41 -0.04 0.17
0.02 10.73 0.12
0.20 0.10 10.25
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.39
Polycrystalline dielectric constant εpoly
(total)
10.46
Refractive Index n
2.53
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
32
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Co O
Final Energy/Atom
-6.0647 eV
Corrected Energy
-29.4113 eV
-29.4113 eV = -24.2588 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
  • 29082
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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)