Final Magnetic Moment0.993 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-3.163 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.110 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. |
Density5.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2O3 + Mg4Ta2O9 |
Band Gap0.000 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 84.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 229.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 82.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 57.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 41.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 199.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 165.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 84.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 119.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 82.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 140.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 310.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 159.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 278.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 247.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 249.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 159.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 159.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 195.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 123.8 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 146.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 165.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 159.2 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 229.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 225.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 172.2 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 278.6 |
BN (mp-984) | <1 0 0> | <1 0 1> | 57.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 338.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 146.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 50.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 140.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 149.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 123.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 249.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 123.8 |
MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 112.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 169.1 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 195.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 286.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 278.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 247.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 253.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 247.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 330.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 330.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 318.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 159.2 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 249.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 165.0 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnZnO3 (mvc-3995) | 0.1358 | 0.098 | 3 |
MgTiO3 (mvc-3783) | 0.1499 | 0.083 | 3 |
GdLuO3 (mp-756424) | 0.1532 | 0.056 | 3 |
GdTmO3 (mp-756030) | 0.1726 | 0.068 | 3 |
HfMnO3 (mp-776496) | 0.1668 | 0.032 | 3 |
Mg2CrIrO6 (mvc-5777) | 0.1248 | 0.076 | 4 |
Mg2TiIrO6 (mvc-5583) | 0.1317 | 0.126 | 4 |
Mg2TaVO6 (mvc-4360) | 0.0924 | 0.130 | 4 |
Mg2TaFeO6 (mvc-4359) | 0.0679 | 0.258 | 4 |
Mg2TaCrO6 (mvc-4358) | 0.0616 | 0.097 | 4 |
Te2Ir (mp-569388) | 0.6390 | 0.000 | 2 |
V3O5 (mp-542441) | 0.6059 | 0.029 | 2 |
Ti3O5 (mp-556754) | 0.6205 | 0.013 | 2 |
Ti4O7 (mp-12205) | 0.6485 | 0.007 | 2 |
Mn5O8 (mp-715008) | 0.6473 | 0.009 | 2 |
Mg3AlFe(SiO4)3 (mp-699146) | 0.4498 | 0.311 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.4385 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.4352 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.4306 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.4315 | 0.148 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ta_pv Ti_pv O |
Final Energy/Atom-8.0047 eV |
Corrected Energy-168.5213 eV
-168.5213 eV = -160.0938 eV (uncorrected energy) - 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)