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-2.688 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density5.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNd2(MoO4)3 + BaMoO4 |
Band Gap3.455 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) | <1 0 0> | <0 0 1> | 70.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 211.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 211.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 282.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 141.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 282.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 141.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 211.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 211.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 256.8 |
BN (mp-984) | <0 0 1> | <0 1 1> | 256.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 70.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 70.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 141.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 282.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 282.2 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 211.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 141.1 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 282.2 |
KP(HO2)2 (mp-23959) | <1 0 1> | <0 0 1> | 141.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 282.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 70.6 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 214.5 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 211.7 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 211.7 |
KP(HO2)2 (mp-23959) | <1 1 0> | <0 0 1> | 141.1 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 282.2 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 211.7 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 211.7 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 211.7 |
Si (mp-149) | <1 0 0> | <0 0 1> | 211.7 |
Si (mp-149) | <1 1 0> | <0 0 1> | 211.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 211.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 211.7 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 282.2 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 141.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 70.6 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 211.7 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 141.1 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 70.6 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 211.7 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 282.2 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 282.2 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 282.2 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 282.2 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 211.7 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 211.7 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 211.7 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 282.2 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 211.7 |
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 |
---|---|---|---|
Y2Cr3O12 (mvc-12164) | 0.5569 | 0.034 | 3 |
Bi2MoO6 (mp-557388) | 0.6372 | 0.004 | 3 |
La2(MoO4)3 (mp-578938) | 0.5681 | 0.000 | 3 |
Ho2(SeO4)3 (mp-772610) | 0.6259 | 0.086 | 3 |
Nd2(MoO4)3 (mp-698669) | 0.5256 | 0.000 | 3 |
Nd2Tl(MoO4)4 (mp-634591) | 0.1919 | 0.065 | 4 |
BaYb2(MoO4)4 (mp-704669) | 0.2002 | 0.094 | 4 |
BaBi2(MoO4)4 (mp-642792) | 0.2277 | 0.000 | 4 |
CsDy(MoO4)2 (mp-622861) | 0.4440 | 0.000 | 4 |
KEu(MoO4)2 (mp-566325) | 0.5078 | 0.000 | 4 |
KLiNd2(MoO4)4 (mp-636225) | 0.6043 | 0.000 | 5 |
LiNd2Tl(MoO4)4 (mp-630880) | 0.6412 | 0.009 | 5 |
RbHoHS2O9 (mp-761809) | 0.6049 | 0.080 | 5 |
KTb2Cu(MoO4)4 (mp-699636) | 0.6537 | 0.027 | 5 |
KGd2Cu(MoO4)4 (mp-698120) | 0.6384 | 0.028 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Ba_sv Nd_3 Mo_pv O |
Final Energy/Atom-7.4113 eV |
Corrected Energy-391.6412 eV
-391.6412 eV = -340.9199 eV (uncorrected energy) - 28.2480 eV (MP Advanced Correction) - 22.4733 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)