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-1.980 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density4.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoO3 |
Band Gap1.764 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 225.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 283.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 141.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 253.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 112.8 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 -1> | 283.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 114.6 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 173.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 56.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 -1> | 162.0 |
WSe2 (mp-1821) | <0 0 1> | <1 1 -1> | 162.0 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 202.5 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 243.3 |
ZnO (mp-2133) | <1 0 0> | <1 1 -1> | 121.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 208.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 253.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 253.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 160.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 133.1 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 -1> | 324.0 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 139.0 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 202.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 281.3 |
MgO (mp-1265) | <1 1 0> | <1 1 -1> | 202.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 200.5 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 207.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 112.8 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 160.8 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 251.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 160.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 160.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 225.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 160.8 |
C (mp-48) | <1 1 1> | <0 0 1> | 236.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 -1> | 85.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 200.5 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 160.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 281.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 243.3 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 173.8 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 253.8 |
InSb (mp-20012) | <1 0 0> | <1 0 1> | 173.8 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 80.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 139.0 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 -1> | 283.5 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 338.4 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 141.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 347.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 112.8 |
ZnO (mp-2133) | <0 0 1> | <1 1 -1> | 162.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbOF3 (mp-762371) | 0.5141 | 0.087 | 3 |
NbOF3 (mp-760762) | 0.5187 | 0.000 | 3 |
VOF3 (mp-767197) | 0.5205 | 0.025 | 3 |
Mo(HO2)2 (mp-626586) | 0.4867 | 0.109 | 3 |
Mo(HO2)2 (mp-625551) | 0.5163 | 0.138 | 3 |
KRe4O8F13 (mp-774754) | 0.7147 | 0.004 | 4 |
Cs3Np(Cl2O)2 (mp-23636) | 0.6660 | 0.005 | 4 |
TlAg(CN)2 (mp-621981) | 0.6668 | 0.253 | 4 |
WXeOF6 (mp-565584) | 0.6633 | 0.134 | 4 |
RbVOF3 (mp-565881) | 0.6995 | 0.000 | 4 |
CrO3 (mvc-13134) | 0.6210 | 0.200 | 2 |
MoO3 (mp-510584) | 0.1883 | 0.039 | 2 |
MoO3 (mp-18856) | 0.6865 | 0.000 | 2 |
SbF3 (mp-1880) | 0.7299 | 0.000 | 2 |
GeW2C10(BrO5)2 (mp-704542) | 0.7426 | 0.488 | 5 |
Explore more synthesis descriptions for materials of composition MoO3.
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-6.9927 eV |
Corrected Energy-67.2177 eV
-67.2177 eV = -55.9420 eV (uncorrected energy) - 7.0620 eV (MP Advanced Correction) - 4.2137 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)