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-3.786 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density7.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTm3Al5O12 + Tm2O3 |
Band Gap5.774 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> | 198.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 138.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 304.9 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 235.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 83.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 47.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 198.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 27.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 278.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 119.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 83.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 275.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 235.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 114.3 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 141.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 249.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 83.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 278.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 114.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 277.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 138.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 27.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 141.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 138.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 152.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 242.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 114.3 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 141.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 158.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 304.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 158.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 249.5 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 235.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 114.3 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 317.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 275.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 275.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 275.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 221.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 190.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 152.4 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 220.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 152.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 194.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 138.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 308.2 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 114.3 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 55.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 190.5 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 220.2 |
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 |
---|---|---|---|
NdTiO3 (mp-3119) | 0.0651 | 0.042 | 3 |
ErAlO3 (mp-756458) | 0.0516 | 0.018 | 3 |
NdVO3 (mp-556421) | 0.0540 | 0.000 | 3 |
NdFeO3 (mp-24990) | 0.0616 | 0.000 | 3 |
GdNiO3 (mp-541919) | 0.0743 | 0.000 | 3 |
Ca2CrIrO6 (mvc-5785) | 0.1171 | 0.000 | 4 |
Ca2FeIrO6 (mvc-5784) | 0.0726 | 0.000 | 4 |
La2ZnIrO6 (mp-6152) | 0.1174 | 0.030 | 4 |
Ca2CoIrO6 (mvc-5820) | 0.0920 | 0.000 | 4 |
La2ZnRhO6 (mp-10321) | 0.1186 | 0.000 | 4 |
U2S3 (mp-672690) | 0.7194 | 0.173 | 2 |
Al2O3 (mp-642363) | 0.6592 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.6687 | 0.030 | 2 |
CoSb3 (mp-1317) | 0.7294 | 0.000 | 2 |
Fe2O3 (mp-1078361) | 0.7251 | 0.236 | 2 |
LiLaNdSbO6 (mp-776091) | 0.2206 | 0.006 | 5 |
CaLaFeMoO6 (mvc-9015) | 0.2460 | 0.023 | 5 |
CaLaCrMoO6 (mvc-9974) | 0.2467 | 0.014 | 5 |
CaLaCrSnO6 (mvc-9999) | 0.2398 | 0.036 | 5 |
CaLaMnRuO6 (mp-690556) | 0.2281 | 0.135 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Al O |
Final Energy/Atom-7.9781 eV |
Corrected Energy-167.9902 eV
-167.9902 eV = -159.5627 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)