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-3.041 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.854 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/c [14] |
Hall-P 2ybc |
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> | <0 1 1> | 75.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 75.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 305.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 135.4 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 227.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 67.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 203.0 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 237.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 151.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 227.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 237.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 237.3 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 279.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 305.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 86.8 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 203.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 305.1 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 258.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 227.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 203.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 237.3 |
Al (mp-134) | <1 0 0> | <0 1 0> | 237.3 |
Al (mp-134) | <1 1 1> | <0 1 0> | 305.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 135.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 129.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 67.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 135.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 339.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 67.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 305.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 203.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 203.0 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 227.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 237.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 173.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 270.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 135.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 135.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 302.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 270.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 237.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 305.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 86.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 203.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 129.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 339.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 305.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 101.7 |
BN (mp-984) | <1 1 1> | <1 1 0> | 279.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 169.5 |
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 |
---|---|---|---|
Y2Cr3O12 (mvc-12164) | 0.5889 | 0.034 | 3 |
La2(MoO4)3 (mp-578938) | 0.4921 | 0.000 | 3 |
Ho2(SeO4)3 (mp-772610) | 0.5985 | 0.086 | 3 |
Y2(SeO4)3 (mp-769207) | 0.6033 | 0.079 | 3 |
Nd2(MoO4)3 (mp-698669) | 0.5248 | 0.000 | 3 |
TbMoO4F (mp-566864) | 0.0891 | 0.004 | 4 |
DyMoO4F (mp-686909) | 0.1233 | 0.000 | 4 |
GdMoO4F (mp-566113) | 0.0514 | 0.000 | 4 |
YMoO4F (mp-566693) | 0.1140 | 0.025 | 4 |
HoMoO4F (mp-566496) | 0.1491 | 0.002 | 4 |
SrZnP2(HO4)2 (mp-697018) | 0.6921 | 0.851 | 5 |
RbHoHS2O9 (mp-761809) | 0.7258 | 0.080 | 5 |
K2HoPWO8 (mp-565678) | 0.7279 | 0.000 | 5 |
K2YbMoPO8 (mp-565817) | 0.7370 | 0.003 | 5 |
K2BiMoPO8 (mp-566924) | 0.7395 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Sm_3 Mo_pv O F |
Final Energy/Atom-7.3890 eV |
Corrected Energy-232.5393 eV
Uncorrected energy = -206.8913 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV
Composition-based energy adjustment (-3.202 eV/atom x 4.0 atoms) = -12.8080 eV
Corrected energy = -232.5393 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)