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-1.952 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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 ToMoO3 |
Band Gap0.559 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 147.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 49.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 142.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 119.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 245.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 199.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 85.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 171.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 79.9 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 196.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 85.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 279.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 119.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 325.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 284.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 81.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 159.8 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 245.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 119.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 40.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 199.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 256.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 159.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 159.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 256.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 256.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 142.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 244.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 279.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 248.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 256.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 142.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 119.9 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 147.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 122.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 85.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 162.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 256.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 256.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 196.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 159.8 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 319.6 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 343.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 199.7 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 228.1 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 119.9 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 279.7 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 342.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 142.6 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 279.7 |
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 |
---|---|---|---|
NbO2F (mp-39025) | 0.1550 | 0.124 | 3 |
ZrFeF6 (mp-608338) | 0.0842 | 0.174 | 3 |
MoIrO6 (mvc-5828) | 0.1066 | 0.018 | 3 |
NbFeF6 (mp-610821) | 0.1706 | 0.117 | 3 |
IrWO6 (mvc-5889) | 0.1107 | 0.026 | 3 |
Cs2LiAl3F12 (mp-13634) | 0.7225 | 0.000 | 4 |
WO3 (mvc-5096) | 0.1747 | 0.005 | 2 |
MnF3 (mp-617230) | 0.1146 | 0.204 | 2 |
TiF3 (mp-562468) | 0.1555 | 0.002 | 2 |
WO3 (mp-771798) | 0.1834 | 0.005 | 2 |
AlF3 (mp-468) | 0.1466 | 0.000 | 2 |
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-6.9651 eV |
Corrected Energy-133.9930 eV
-133.9930 eV = -111.4415 eV (uncorrected energy) - 14.1240 eV (MP Advanced Correction) - 8.4275 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)