Final Magnetic Moment87.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.300 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density5.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo3O4 + CoO2 |
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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 219.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 233.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 233.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 233.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 155.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 233.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 233.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 233.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 234.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 233.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 155.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 310.9 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 150.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 103.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 233.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 310.9 |
TeO2 (mp-2125) | <0 1 1> | <0 1 -1> | 221.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 219.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 233.2 |
Au (mp-81) | <1 1 0> | <0 1 0> | 312.4 |
Au (mp-81) | <1 1 1> | <1 0 -1> | 150.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 155.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 233.2 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 155.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 233.2 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 233.2 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 233.2 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 1> | 219.5 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 155.4 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 234.3 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 155.4 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 310.9 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 233.2 |
Al2O3 (mp-1143) | <1 1 0> | <0 1 1> | 109.8 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 1> | 219.5 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ge11N11O5 (mp-777810) | 0.2179 | 0.148 | 3 |
Ge11N11O5 (mp-756104) | 0.2368 | 0.147 | 3 |
Mg11(Fe15O28)2 (mp-705780) | 0.1851 | 0.072 | 3 |
Li13Ti22O48 (mp-530165) | 0.2160 | 0.007 | 3 |
Li14Ti21O48 (mp-530600) | 0.2447 | 0.006 | 3 |
Li3Mn5Cr3O16 (mp-775496) | 0.4785 | 0.005 | 4 |
Li4Fe7(OF7)2 (mp-764476) | 0.5311 | 0.093 | 4 |
Li2Fe3O3F5 (mp-849525) | 0.4917 | 0.099 | 4 |
Li7Y7Zr9S32 (mp-767467) | 0.3816 | 0.000 | 4 |
Li7Mn10Cr6O32 (mp-769505) | 0.4300 | 0.004 | 4 |
Al2S3 (mp-684638) | 0.4284 | 0.005 | 2 |
Al2S3 (mp-684676) | 0.4439 | 0.137 | 2 |
Fe41O56 (mp-762231) | 0.1994 | 0.087 | 2 |
Co23O32 (mp-705564) | 0.1153 | 0.093 | 2 |
In2S3 (mp-22216) | 0.4220 | 0.000 | 2 |
Li4Nb3Fe3(SbO8)2 (mp-868012) | 0.5370 | 0.066 | 5 |
Li4Cr3Cu2Sb3O16 (mp-775356) | 0.5132 | 0.099 | 5 |
Li4Mn3Cu2Sb3O16 (mp-775072) | 0.5273 | 0.242 | 5 |
Li4Fe3Cu2Sb3O16 (mp-765704) | 0.4864 | 6.532 | 5 |
Li4Nb3Fe3(TeO8)2 (mp-779209) | 0.5643 | 0.118 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co O |
Final Energy/Atom-5.9612 eV |
Corrected Energy-493.7575 eV
-493.7575 eV = -411.3199 eV (uncorrected energy) - 54.3460 eV (MP Advanced Correction) - 28.0916 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)