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-1.334 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density5.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo3O4 |
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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|---|
C (mp-66) | <1 0 0> | <1 0 0> | 0.000 | 332.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.000 | 281.9 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.000 | 66.5 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.000 | 94.0 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.000 | 115.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.000 | 115.1 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.003 | 281.9 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.004 | 115.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.005 | 132.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.007 | 66.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.007 | 94.0 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.007 | 115.1 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.010 | 115.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.010 | 115.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.010 | 66.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.011 | 94.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.011 | 66.5 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 0.012 | 115.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.013 | 94.0 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.015 | 199.4 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.025 | 188.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.026 | 281.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.027 | 332.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.028 | 66.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.031 | 94.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.035 | 188.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.055 | 332.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.060 | 332.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.061 | 94.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.061 | 199.4 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.068 | 132.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.068 | 94.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.071 | 265.8 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.077 | 265.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.081 | 281.9 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.081 | 281.9 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 0.098 | 332.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.107 | 132.9 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.110 | 265.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.113 | 332.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.123 | 66.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.125 | 265.8 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 0> | 0.125 | 281.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.127 | 199.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.135 | 132.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.143 | 265.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.158 | 66.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.166 | 332.3 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.168 | 94.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.168 | 332.3 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al2CdSe4 (mp-3807) | 0.0149 | 0.047 | 3 |
MgAl2O4 (mp-3536) | 0.0076 | 0.000 | 3 |
LiMn2O4 (mp-25015) | 0.0293 | 0.047 | 3 |
MnCr2O4 (mp-541022) | 0.0069 | 0.000 | 3 |
CaIn2O4 (mp-22766) | 0.0295 | 0.000 | 3 |
Li2CoNi3O8 (mp-761777) | 0.0640 | 0.016 | 4 |
Li2MnCo3O8 (mp-761737) | 0.0804 | 0.028 | 4 |
LiCoNiO4 (mp-776511) | 0.0409 | 0.149 | 4 |
Li2Co3NiO8 (mp-761738) | 0.0416 | 0.221 | 4 |
Li2MnFe3O8 (mp-775094) | 0.0454 | 0.095 | 4 |
Co3O4 (mp-559191) | 0.0989 | 0.046 | 2 |
In3S4 (mp-556597) | 0.2041 | 0.042 | 2 |
Ni3S4 (mp-1050) | 0.2613 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.2259 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.2622 | 0.109 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.4416 | 0.897 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.4511 | 0.078 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.4092 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.4186 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.4450 | 0.035 | 5 |
Explore more synthesis descriptions for materials of composition Co3O4.
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-6.0029 eV |
Corrected Energy-99.3644 eV
Uncorrected energy = -84.0404 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.638 eV/atom x 6.0 atoms) = -9.8280 eV
Corrected energy = -99.3644 eV
|
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)