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-2.987 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.061 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. |
Density6.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgTa2O6 + Mg4Ta2O9 + SnO |
Band Gap2.965 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 MauguinC2/c [15] |
Hall-C 2yc |
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 0 0> | 354.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 290.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 290.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 161.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 258.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 161.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 225.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 258.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 161.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 172.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 290.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 193.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 129.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 290.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 322.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 258.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 290.3 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 290.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 129.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 161.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 322.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 290.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 225.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 161.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 172.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 161.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 258.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 252.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 161.3 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 290.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 131.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 290.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 129.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 322.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 354.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 258.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 322.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 290.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 96.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 225.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 161.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 354.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 161.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 161.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 354.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 129.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 322.5 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 161.3 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 161.3 |
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 |
---|---|---|---|
VZnO2 (mvc-12242) | 0.6606 | 0.297 | 3 |
Ca4Ta2O9 (mp-769301) | 0.6768 | 0.043 | 3 |
Cu2OF2 (mp-753831) | 0.6668 | 0.089 | 3 |
Li2MnF5 (mp-762998) | 0.6809 | 0.255 | 3 |
Na3MnO3 (mp-775611) | 0.6573 | 0.255 | 3 |
Nb2Zn2SnO8 (mvc-8) | 0.3270 | 0.052 | 4 |
Ta2Zn2SnO8 (mvc-2362) | 0.4050 | 0.058 | 4 |
Mg2Nb2SnO8 (mvc-3358) | 0.1858 | 0.054 | 4 |
Mg2Nb2SbO8 (mvc-10830) | 0.4139 | 0.157 | 4 |
Mg2Nb2BiO8 (mvc-13297) | 0.2948 | 0.120 | 4 |
Li4MnV(WO6)2 (mp-761440) | 0.6198 | 0.049 | 5 |
Li4VTe(WO6)2 (mp-778316) | 0.6011 | 0.056 | 5 |
LaZnFeMoO6 (mvc-9063) | 0.6429 | 0.079 | 5 |
LaZnFeBiO6 (mvc-9044) | 0.5681 | 0.344 | 5 |
Li4MnV2WO12 (mp-773239) | 0.6600 | 0.089 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ta_pv Sn_d O |
Final Energy/Atom-7.9783 eV |
Corrected Energy-218.6735 eV
-218.6735 eV = -207.4368 eV (uncorrected energy) - 11.2366 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)