Final Magnetic Moment0.006 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-2.947 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.130 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. |
Density5.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O3 + Mg4Ta2O9 |
Band Gap1.481 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 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 50.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 142.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 150.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 243.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 250.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 85.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 170.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 197.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 82.3 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 194.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 57.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 41.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 197.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 285.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 164.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 123.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 85.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 255.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 28.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 329.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 288.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 82.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 315.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 142.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 157.8 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 250.0 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 243.2 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 145.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 123.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 85.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 164.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 255.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 157.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 329.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 285.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 255.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 319.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 227.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 250.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 284.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 369.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 285.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 194.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 157.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 157.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 194.5 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 228.6 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 243.2 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 145.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 164.5 |
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 |
---|---|---|---|
MnZnO3 (mvc-3995) | 0.1501 | 0.098 | 3 |
MgTiO3 (mvc-3783) | 0.1655 | 0.083 | 3 |
GdLuO3 (mp-756424) | 0.1643 | 0.056 | 3 |
GdTmO3 (mp-756030) | 0.1788 | 0.068 | 3 |
HfMnO3 (mp-776496) | 0.1527 | 0.032 | 3 |
TaZn2CoO6 (mvc-4368) | 0.1471 | 0.136 | 4 |
Mg2TaFeO6 (mvc-4359) | 0.1002 | 0.258 | 4 |
Mg2TaCrO6 (mvc-4358) | 0.1200 | 0.097 | 4 |
Mg2TaCuO6 (mvc-4147) | 0.1597 | 0.147 | 4 |
Mg2TaTiO6 (mvc-4139) | 0.0924 | 0.110 | 4 |
Te2Ir (mp-569388) | 0.6343 | 0.000 | 2 |
V3O5 (mp-542441) | 0.6138 | 0.029 | 2 |
Mn5O8 (mp-18922) | 0.6513 | 0.009 | 2 |
Ti3O5 (mp-556754) | 0.6272 | 0.013 | 2 |
Mn5O8 (mp-715008) | 0.6471 | 0.009 | 2 |
Mg3AlFe(SiO4)3 (mp-699146) | 0.4436 | 0.311 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.4502 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.4454 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.4406 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.4345 | 0.148 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Mg_pv Ta_pv V_pv O |
Final Energy/Atom-7.7394 eV |
Corrected Energy-166.5802 eV
-166.5802 eV = -154.7887 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 3.3640 eV (MP Advanced 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)