material

CoO

ID:

mp-24864

DOI:

10.17188/1200278


Tags: Cobalt oxide

Material Details

Final Magnetic Moment
3.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.292 eV

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

Energy Above Hull / Atom
0.038 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
5.01 g/cm3

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

Decomposes To
CoO
Band Gap
0.967 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
43m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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) <0 0 1> <1 1 1> 0.000 259.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.000 193.0
Cu (mp-30) <1 1 0> <1 1 0> 0.002 333.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.003 193.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.008 128.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.011 333.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.012 193.0
Ni (mp-23) <1 1 1> <1 1 1> 0.012 148.5
TePb (mp-19717) <1 0 0> <1 0 0> 0.016 42.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.017 60.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.022 171.5
C (mp-48) <0 0 1> <1 1 1> 0.022 37.1
BN (mp-984) <0 0 1> <1 1 1> 0.023 148.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.024 242.6
SiC (mp-7631) <1 1 0> <1 1 0> 0.026 242.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.031 91.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.034 235.8
Au (mp-81) <1 1 0> <1 1 0> 0.036 272.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.040 193.0
C (mp-48) <1 0 1> <1 0 0> 0.043 321.6
Ag (mp-124) <1 0 0> <1 0 0> 0.044 85.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.045 21.4
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.045 242.6
TiO2 (mp-390) <1 0 0> <1 1 0> 0.047 333.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.049 37.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.050 193.0
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.052 259.9
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.054 185.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.058 107.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.062 91.0
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.063 111.4
AlN (mp-661) <0 0 1> <1 1 1> 0.067 111.4
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.068 259.9
SiC (mp-7631) <1 1 1> <1 1 0> 0.088 242.6
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.089 128.6
Ag (mp-124) <1 1 0> <1 1 0> 0.097 272.9
KCl (mp-23193) <1 1 1> <1 0 0> 0.099 214.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.103 333.5
Au (mp-81) <1 0 0> <1 0 0> 0.108 85.8
SiC (mp-7631) <1 0 0> <1 1 0> 0.110 333.5
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.115 91.0
Te2W (mp-22693) <0 0 1> <1 1 0> 0.116 242.6
Al (mp-134) <1 1 0> <1 1 0> 0.119 91.0
AlN (mp-661) <1 1 0> <1 1 0> 0.122 242.6
Al (mp-134) <1 1 1> <1 1 1> 0.122 111.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.123 171.5
SiC (mp-7631) <0 0 1> <1 0 0> 0.132 171.5
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.133 185.7
Mg (mp-153) <1 0 0> <1 1 0> 0.138 181.9
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.138 150.1
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)
29.3 -13.4 -13.4 0 0 0
-13.4 29.3 -13.4 0 0 0
-13.4 -13.4 29.3 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

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.33129 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.33129 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.33129
Piezoelectric Modulus ‖eijmax
0.19127 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
60
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: O Co
Final Energy/Atom
-6.0263 eV
Corrected Energy
-14.6289 eV
-14.6289 eV = -12.0526 eV (uncorrected energy) - 1.8740 eV (MP Advanced Correction) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 29082

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)