Final Magnetic Moment0.068 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.739 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.398 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. |
Density4.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoO2 |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 99.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 299.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 33.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 107.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 127.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 245.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 232.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 151.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 166.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 160.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 143.0 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 232.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 199.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 166.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 303.8 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 151.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 133.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 89.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 61.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 232.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 339.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 303.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 191.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 266.0 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 199.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 232.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 61.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 166.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 209.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 321.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 89.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 286.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 266.0 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 166.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 268.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 160.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 143.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 232.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 63.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 71.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 232.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 232.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 268.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 133.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 303.8 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 151.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 71.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 232.3 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 286.0 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 209.2 |
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 |
---|---|---|---|
Co2SbO6 (mp-859782) | 0.4875 | 0.093 | 3 |
Mn2FeO6 (mp-775033) | 0.4990 | 0.139 | 3 |
LiVF4 (mp-766952) | 0.4678 | 0.157 | 3 |
MgWO4 (mp-609151) | 0.4898 | 0.027 | 3 |
CrSbO4 (mp-771809) | 0.4706 | 0.120 | 3 |
LiFe5(OF2)4 (mp-782691) | 0.6282 | 0.081 | 4 |
CaNiWO6 (mvc-14986) | 0.5751 | 0.303 | 4 |
Ti2Mn3Cr3O16 (mp-771540) | 0.6372 | 0.084 | 4 |
LiV(OF)2 (mp-764229) | 0.5226 | 0.026 | 4 |
LiV2OF5 (mp-765917) | 0.6130 | 0.211 | 4 |
VO2 (mvc-12615) | 0.2959 | 0.157 | 2 |
VO2 (mvc-11573) | 0.2634 | 0.267 | 2 |
VO2 (mvc-13223) | 0.2923 | 0.165 | 2 |
WO2 (mvc-7369) | 0.1079 | 0.692 | 2 |
CrO2 (mvc-6931) | 0.2870 | 0.176 | 2 |
Explore more synthesis descriptions for materials of composition MoO2.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Mo_pv O |
Final Energy/Atom-7.0075 eV |
Corrected Energy-51.9164 eV
-51.9164 eV = -42.0453 eV (uncorrected energy) - 7.0620 eV (MP Advanced Correction) - 2.8092 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)