Final Magnetic Moment3.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.522 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.160 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. |
Density5.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2O3 + MoO2 + Mo |
Band Gap1.418 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 298.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 170.5 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 198.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 241.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 202.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 244.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 253.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 135.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 241.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 331.2 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 302.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 50.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 170.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 85.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 241.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 244.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 341.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 217.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 181.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 241.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 127.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 352.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 135.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 241.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 128.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 202.1 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 60.4 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 198.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 127.9 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 198.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 135.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 255.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 202.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 170.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 54.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 325.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 217.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 202.1 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 85.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 217.0 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 304.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 244.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 302.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 217.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 135.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 298.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 217.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 108.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 151.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 298.4 |
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 |
---|---|---|---|
AlVO3 (mvc-15903) | 0.2872 | 0.152 | 3 |
MnAlO3 (mvc-15901) | 0.5129 | 0.148 | 3 |
Zn3Bi2O7 (mvc-14357) | 0.4704 | 0.086 | 3 |
LiAg2F4 (mp-752878) | 0.5039 | 0.047 | 3 |
AlWO3 (mvc-4004) | 0.4945 | 0.290 | 3 |
Zn2BiSbO6 (mvc-3956) | 0.5735 | 0.140 | 4 |
MnVAgO4 (mp-606879) | 0.6122 | 0.023 | 4 |
LiFeSiO4 (mp-861542) | 0.5841 | 0.050 | 4 |
MnVAgO4 (mp-558718) | 0.6109 | 0.023 | 4 |
LiMnSiO4 (mp-780533) | 0.5680 | 0.044 | 4 |
MgAs4 (mp-7623) | 0.7382 | 0.000 | 2 |
ZnP4 (mp-14587) | 0.7365 | 0.063 | 2 |
Li4NbFe(WO6)2 (mp-850102) | 0.6811 | 0.022 | 5 |
Li4Nb2Fe3Te3O16 (mp-765556) | 0.6171 | 0.092 | 5 |
Li4MnNb(WO6)2 (mp-771868) | 0.6606 | 0.028 | 5 |
Li4MnV2WO12 (mp-773239) | 0.6089 | 0.090 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.6993 | 0.104 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Al Mo_pv O |
Final Energy/Atom-7.2811 eV |
Corrected Energy-168.1742 eV
-168.1742 eV = -145.6228 eV (uncorrected energy) - 14.1240 eV (MP Advanced Correction) - 8.4275 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)