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-3.793 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density8.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLu3Al5O12 + Lu2O3 |
Band Gap5.743 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 197.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 302.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 247.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 144.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 118.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 272.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 82.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 197.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 27.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 276.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 118.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 82.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 240.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 113.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 139.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 247.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 82.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 276.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 113.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 274.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 27.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 157.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 137.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 139.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 137.3 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 139.9 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 240.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 113.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 157.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 219.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 157.9 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 240.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 113.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 315.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 272.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 272.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 150.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 188.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 197.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 150.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 150.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 137.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 326.4 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 113.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 219.6 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 233.1 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 54.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 188.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 218.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 192.2 |
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 |
---|---|---|---|
SmTiO3 (mp-22416) | 0.0704 | 0.049 | 3 |
GdGaO3 (mp-18656) | 0.0290 | 0.052 | 3 |
GdTiO3 (mp-510278) | 0.0744 | 0.027 | 3 |
GdCrO3 (mp-19598) | 0.0585 | 0.000 | 3 |
SmTiO3 (mp-561777) | 0.0670 | 0.049 | 3 |
Sm2MgIrO6 (mp-980108) | 0.1088 | 0.006 | 4 |
Ca2FeIrO6 (mvc-5784) | 0.1183 | 0.000 | 4 |
Ca2SnIrO6 (mvc-5666) | 0.1418 | 0.067 | 4 |
La2ZnIrO6 (mp-6152) | 0.1487 | 0.030 | 4 |
Ca2CoIrO6 (mvc-5820) | 0.1236 | 0.000 | 4 |
U2S3 (mp-672690) | 0.7001 | 0.173 | 2 |
Al2O3 (mp-642363) | 0.6243 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.6419 | 0.030 | 2 |
Ga2O3 (mp-13134) | 0.6988 | 0.284 | 2 |
Fe2O3 (mp-1078361) | 0.6920 | 0.236 | 2 |
LiLaNdSbO6 (mp-776091) | 0.2311 | 0.006 | 5 |
CaLaFeSnO6 (mvc-8991) | 0.2780 | 0.025 | 5 |
CaLaCrMoO6 (mvc-9974) | 0.2806 | 0.014 | 5 |
CaLaCrSnO6 (mvc-9999) | 0.2691 | 0.036 | 5 |
CaLaMnRuO6 (mp-690556) | 0.2498 | 0.135 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Lu_3 Al O |
Final Energy/Atom-7.9940 eV |
Corrected Energy-168.3078 eV
-168.3078 eV = -159.8803 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)