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-1.410 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density5.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO |
Band Gap0.707 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Groupmm2 |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
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 |
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 GV34 GPa |
Bulk Modulus KV130 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR130 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH130 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.38 |
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 ‖eij‖max0.85447 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.46 | 0.00 | 0.00 |
0.00 | 5.46 | 0.00 |
0.00 | 0.00 | 5.43 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.74 | 0.00 | 0.00 |
0.00 | 9.74 | -0.00 |
0.00 | -0.00 | 8.70 |
Polycrystalline dielectric constant
εpoly∞
5.45
|
Polycrystalline dielectric constant
εpoly
9.40
|
Refractive Index n2.33 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.1677 | 0.000 | 3 |
MnZn4O5 (mp-774024) | 0.1828 | 0.008 | 3 |
MgSnN2 (mp-1029791) | 0.0797 | 0.000 | 3 |
ZnSnN2 (mp-1029469) | 0.1596 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.1802 | 0.004 | 3 |
Li4Fe3CoO8 (mp-771610) | 0.2794 | 0.067 | 4 |
LiCo7O7F (mp-764039) | 0.2117 | 0.061 | 4 |
LiCo5O5F (mp-764225) | 0.2417 | 0.069 | 4 |
Li2ZnSnS4 (mp-555186) | 0.2421 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.2715 | 0.058 | 4 |
CuH (mp-24093) | 0.0701 | 0.062 | 2 |
CoO (mp-561373) | 0.0038 | 0.000 | 2 |
AlN (mp-661) | 0.0345 | 0.000 | 2 |
TbSe (mp-10645) | 0.0708 | 0.525 | 2 |
AgH (mp-1096804) | 0.0707 | 0.134 | 2 |
Ge (mp-1007760) | 0.2069 | 0.121 | 1 |
Si (mp-165) | 0.2134 | 0.011 | 1 |
C (mp-611426) | 0.3610 | 0.146 | 1 |
C (mp-47) | 0.2196 | 0.162 | 1 |
Ge (mp-1091415) | 0.3638 | 0.008 | 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-6.1496 eV |
Corrected Energy-59.5020 eV
-59.5020 eV = -49.1969 eV (uncorrected energy) - 7.4960 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)
|
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)