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 OrderingNM |
Formation Energy / Atom-1.787 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.350 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. |
Density5.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoO2 |
Band Gap1.025 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 317.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 252.3 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 84.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 15.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 140.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 252.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 221.9 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 252.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 84.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 111.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 174.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 149.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 269.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 56.1 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 140.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 159.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 142.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 17.8 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 84.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 111.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 89.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 124.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 174.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 111.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 106.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 247.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 261.7 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 280.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 56.1 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 140.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 128.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 89.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 160.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 221.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 159.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 352.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 124.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 319.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 190.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 56.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 160.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 159.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 142.3 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 224.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 266.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 231.3 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 84.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 231.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 111.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 206.1 |
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 |
---|---|---|---|
TiMn2O6 (mp-775831) | 0.2810 | 0.085 | 3 |
Mn2FeO6 (mp-775033) | 0.2688 | 0.139 | 3 |
Mn2CrO6 (mp-775006) | 0.2962 | 0.085 | 3 |
Mn3VO8 (mp-771844) | 0.3060 | 0.133 | 3 |
CrSbO4 (mp-771809) | 0.2011 | 0.120 | 3 |
LiFe5(OF2)4 (mp-782691) | 0.5483 | 0.081 | 4 |
CaNiWO6 (mvc-14986) | 0.4900 | 0.303 | 4 |
Ti2Mn3Cr3O16 (mp-771540) | 0.5520 | 0.084 | 4 |
Mn3Cr3(WO8)2 (mp-778921) | 0.5438 | 0.103 | 4 |
LiV(OF)2 (mp-764229) | 0.5119 | 0.026 | 4 |
SnO2 (mvc-11686) | 0.1970 | 0.153 | 2 |
MoO2 (mp-25571) | 0.1876 | 0.246 | 2 |
WO2 (mvc-11458) | 0.1966 | 0.206 | 2 |
CuO2 (mp-703914) | 0.2009 | 0.162 | 2 |
WO2 (mp-25648) | 0.2015 | 0.206 | 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-7.0552 eV |
Corrected Energy-26.1013 eV
-26.1013 eV = -21.1657 eV (uncorrected energy) - 3.5310 eV (MP Advanced Correction) - 1.4046 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)