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-3.721 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. |
Density6.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.746 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] |
---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 145.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 145.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 145.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 145.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 145.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 145.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 145.2 |
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 |
---|---|---|---|
Y3Al5O12 (mp-3050) | 0.0476 | 0.000 | 3 |
Lu3Al5O12 (mp-14132) | 0.0502 | 0.000 | 3 |
Ho3Al5O12 (mp-14388) | 0.0182 | 0.000 | 3 |
Nd3Ga5O12 (mp-15239) | 0.0397 | 0.000 | 3 |
Dy3Al5O12 (mp-772195) | 0.0372 | 0.000 | 3 |
Li3Ni2(GeO4)3 (mp-1013796) | 0.0679 | 0.202 | 4 |
Na3Li3Ti2F12 (mp-14457) | 0.0929 | 0.000 | 4 |
Li3Co2(GeO4)3 (mp-1013807) | 0.0809 | 0.139 | 4 |
Li3Fe2(GeO4)3 (mp-1013849) | 0.0713 | 0.131 | 4 |
Na3Li3Sc2F12 (mp-14023) | 0.0654 | 0.000 | 4 |
Ca2YFe4SbO12 (mp-743862) | 0.2646 | 0.014 | 5 |
Na2CaSn2(GeO4)3 (mp-677095) | 0.2268 | 0.000 | 5 |
Li6Nd6Sb(TeO8)3 (mp-532789) | 0.1477 | 0.009 | 5 |
Na2CaTi2(GeO4)3 (mp-695511) | 0.2387 | 0.000 | 5 |
CaGd2Zr(GaO3)4 (mp-686296) | 0.2333 | 0.000 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.3778 | 0.101 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.3864 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.4193 | 0.052 | 6 |
NaEuTiNbO6F (mp-43048) | 0.7356 | 0.019 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Al O |
Final Energy/Atom-7.8903 eV |
Corrected Energy-664.9375 eV
-664.9375 eV = -631.2276 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)