Final Magnetic Moment0.007 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-3.624 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density5.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaAlO3 + Al2O3 |
Band Gap3.795 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 MauguinIa3d [230] |
Hall-I 4bd 2c 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 156.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 156.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 156.5 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 156.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 156.5 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 156.5 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 156.5 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 156.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 156.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Yb3Al5O12 (mp-3800) | 0.1600 | 0.036 | 3 |
Eu3Al5O12 (mp-21757) | 0.0967 | 0.000 | 3 |
Gd3Al5O12 (mp-14133) | 0.1464 | 0.000 | 3 |
Tb3Al5O12 (mp-14387) | 0.1773 | 0.000 | 3 |
Sm3Al5O12 (mp-780370) | 0.1338 | 0.000 | 3 |
Na3Fe2(GeO4)3 (mp-1013864) | 0.0691 | 0.104 | 4 |
Na3Ti2(GeO4)3 (mp-1012670) | 0.0570 | 0.043 | 4 |
Na3Ni2(GeO4)3 (mp-1013808) | 0.1196 | 0.308 | 4 |
Na3V2(GeO4)3 (mp-1012686) | 0.0467 | 0.091 | 4 |
Na3Ge3(MoO6)2 (mp-1013797) | 0.1140 | 0.039 | 4 |
Ca10V5Fe15(BiO24)2 (mp-697835) | 0.2712 | 0.084 | 5 |
Ca2YFe4SbO12 (mp-743862) | 0.2839 | 0.016 | 5 |
Na2CaSn2(GeO4)3 (mp-677095) | 0.2438 | 0.000 | 5 |
Li6Nd6Sb(TeO8)3 (mp-532789) | 0.2304 | 0.009 | 5 |
Na2CaTi2(GeO4)3 (mp-695511) | 0.1342 | 0.007 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.3165 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.3209 | 0.021 | 6 |
NaYbTiNbO6F (mp-684861) | 0.6954 | 0.065 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.3591 | 0.104 | 6 |
NaEuTiNbO6F (mp-43048) | 0.6742 | 0.019 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Al O |
Final Energy/Atom-7.8482 eV |
Corrected Energy-661.5677 eV
-661.5677 eV = -627.8578 eV (uncorrected energy) - 33.7099 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)