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 OrderingAFM |
Formation Energy / Atom-2.961 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.097 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. |
Density5.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgTa2O6 + Mg4Ta2O9 + MgCr2O4 |
Band Gap2.825 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) | <1 0 1> | <1 1 0> | 148.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 122.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 83.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 284.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 250.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 286.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 117.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 274.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 27.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 122.7 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 144.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 122.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 296.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 163.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 250.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 163.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 284.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 362.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 284.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 139.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 122.7 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 148.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 163.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 336.7 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 227.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 222.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 204.6 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 274.5 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 274.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 83.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 204.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 48.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 144.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 306.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 222.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 122.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 27.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 167.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 222.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 139.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 222.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 196.1 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 122.7 |
CdTe (mp-406) | <1 1 1> | <1 1 0> | 148.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 196.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 49.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 139.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 247.5 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 48.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 196.1 |
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) | 0.1446 | 0.098 | 3 |
MgTiO3 (mvc-3783) | 0.1515 | 0.083 | 3 |
GdLuO3 (mp-756424) | 0.1394 | 0.056 | 3 |
CaCeO3 (mp-756365) | 0.1661 | 0.059 | 3 |
GdTmO3 (mp-756030) | 0.1653 | 0.068 | 3 |
Mg2CoIrO6 (mvc-5791) | 0.1276 | 0.064 | 4 |
Mg2TiIrO6 (mvc-5583) | 0.1127 | 0.126 | 4 |
Mg2TaVO6 (mvc-4360) | 0.1200 | 0.130 | 4 |
Mg2TaFeO6 (mvc-4359) | 0.0612 | 0.258 | 4 |
Mg2TaTiO6 (mvc-4139) | 0.0616 | 0.110 | 4 |
Al2O3 (mp-642363) | 0.6186 | 0.280 | 2 |
Te2Ir (mp-569388) | 0.6367 | 0.000 | 2 |
V3O5 (mp-542441) | 0.6201 | 0.029 | 2 |
Ti3O5 (mp-556754) | 0.6410 | 0.013 | 2 |
Mn5O8 (mp-715008) | 0.6541 | 0.009 | 2 |
Mg3AlFe(SiO4)3 (mp-699146) | 0.4441 | 0.311 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.4212 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.4180 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.4155 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.4195 | 0.148 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Mg_pv Ta_pv Cr_pv O |
Final Energy/Atom-7.7773 eV |
Corrected Energy-335.5747 eV
Uncorrected energy = -311.0907 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -335.5747 eV
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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)