Final Magnetic Moment0.071 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.844 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density4.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoO3 + CoO |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 1> | 265.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 280.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 210.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 210.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 139.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 209.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 210.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 210.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 280.9 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 149.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 280.9 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 174.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 279.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 210.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 209.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 69.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 280.9 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 132.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 279.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 280.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 296.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 280.9 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 265.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 210.7 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 280.9 |
TeO2 (mp-2125) | <1 1 1> | <1 1 0> | 99.0 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 -1> | 262.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 296.9 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 296.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 209.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 139.5 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 69.7 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 -1> | 262.1 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 280.9 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 280.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 174.7 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 209.2 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 210.7 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 210.7 |
C (mp-66) | <1 1 1> | <1 0 1> | 132.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 210.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 210.7 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 209.2 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 69.7 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 280.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 296.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 265.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 210.7 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 280.9 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 279.0 |
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 |
---|---|---|---|
BaCaI4 (mp-766308) | 0.2870 | 0.097 | 3 |
NiMoO4 (mp-541511) | 0.1105 | 0.000 | 3 |
FeMoO4 (mp-566988) | 0.2963 | 0.007 | 3 |
CoMoO4 (mp-561979) | 0.0646 | 0.013 | 3 |
FeMoO4 (mp-624662) | 0.2754 | 0.007 | 3 |
LaTiNO2 (mp-775918) | 0.6482 | 0.038 | 4 |
LaTiNO2 (mp-754453) | 0.7163 | 0.068 | 4 |
LiLa6Mn3O14 (mp-771521) | 0.6964 | 0.114 | 4 |
LaTiNO2 (mp-776435) | 0.6719 | 0.044 | 4 |
Ca2YMnO5 (mvc-6185) | 0.6799 | 0.128 | 4 |
VO2 (mp-715035) | 0.3232 | 0.058 | 2 |
VO2 (mp-715517) | 0.2961 | 0.058 | 2 |
VO2 (mp-565409) | 0.6508 | 0.088 | 2 |
VO2 (mp-25792) | 0.6448 | 0.088 | 2 |
CeSe2 (mp-1080306) | 0.4450 | 0.189 | 2 |
LiMn3Al2(HO2)6 (mp-690617) | 0.7490 | 0.020 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eVMo: 4.38 eV |
PseudopotentialsVASP PAW: Co Mo_pv O |
Final Energy/Atom-6.7246 eV |
Corrected Energy-191.7427 eV
Uncorrected energy = -161.3907 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Composition-based energy adjustment (-3.202 eV/atom x 4.0 atoms) = -12.8080 eV
Corrected energy = -191.7427 eV
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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)