Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-1.373 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 eVThe 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. |
Density6.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO |
Band Gap0.000 eVIn 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. |
Hermann MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Group3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 |
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-47 GPa |
Bulk Modulus KV236 GPa |
Shear Modulus GR124 GPa |
Bulk Modulus KR236 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH236 GPa |
Elastic Anisotropy-6.92 |
Poisson's Ratio0.42 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
U2AsSe (mp-685138) | 0.0401 | 0.087 | 3 |
LiCo7O8 (mp-690565) | 0.0474 | 0.104 | 3 |
Y4SiS3 (mp-677445) | 0.0453 | 0.000 | 3 |
AgBiSe2 (mp-33618) | 0.0456 | 0.054 | 3 |
LiBiS2 (mp-33526) | 0.0477 | 0.012 | 3 |
LiNi6O6F (mp-765554) | 0.1395 | 0.057 | 4 |
LiNi5O5F (mp-765891) | 0.0881 | 0.155 | 4 |
LiNi3O3F (mp-765309) | 0.0939 | 0.070 | 4 |
Mg30NiCO32 (mp-1098940) | 0.1410 | 0.215 | 4 |
Mg30FeCO32 (mp-1037344) | 0.1411 | 0.181 | 4 |
HgO (mp-545619) | 0.0387 | 0.149 | 2 |
AlAs (mp-988940) | 0.0228 | 0.276 | 2 |
KC (mp-1057017) | 0.0404 | 2.334 | 2 |
CdS (mp-370) | 0.0453 | 0.134 | 2 |
AgTe3 (mp-28246) | 0.0420 | 0.024 | 2 |
Se (mp-7755) | 0.1751 | 0.181 | 1 |
K (mp-998881) | 0.1832 | 0.120 | 1 |
Te (mp-10654) | 0.0518 | 0.047 | 1 |
S (mp-10869) | 0.1907 | 0.626 | 1 |
P (mp-53) | 0.1909 | 0.144 | 1 |
Explore more synthesis descriptions for materials of composition CoO.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co O |
Final Energy/Atom-6.1131 eV |
Corrected Energy-29.6050 eV
-29.6050 eV = -24.4524 eV (uncorrected energy) - 3.7480 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)
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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)