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-3.691 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. |
Density4.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.495 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 147.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 147.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 147.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 147.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 147.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 147.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | 147.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
304 | 104 | 104 | 0 | 0 | 0 |
104 | 304 | 104 | 0 | 0 | 0 |
104 | 104 | 304 | 0 | 0 | 0 |
0 | 0 | 0 | 104 | 0 | 0 |
0 | 0 | 0 | 0 | 104 | 0 |
0 | 0 | 0 | 0 | 0 | 104 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4 | -1 | -1 | 0 | 0 | 0 |
-1 | 4 | -1 | 0 | 0 | 0 |
-1 | -1 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | 9.6 | 0 | 0 |
0 | 0 | 0 | 0 | 9.6 | 0 |
0 | 0 | 0 | 0 | 0 | 9.6 |
Shear Modulus GV102 GPa |
Bulk Modulus KV171 GPa |
Shear Modulus GR102 GPa |
Bulk Modulus KR171 GPa |
Shear Modulus GVRH102 GPa |
Bulk Modulus KVRH171 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ho3Al5O12 (mp-14388) | 0.0297 | 0.000 | 3 |
Tb3Al5O12 (mp-14387) | 0.0137 | 0.000 | 3 |
Er3Al5O12 (mp-3384) | 0.0476 | 0.000 | 3 |
Dy3Al5O12 (mp-772195) | 0.0178 | 0.000 | 3 |
La3Ga5O12 (mp-780561) | 0.0669 | 0.000 | 3 |
Na3Li3Ti2F12 (mp-14457) | 0.0784 | 0.000 | 4 |
Li3Co2(GeO4)3 (mp-1013807) | 0.0787 | 0.183 | 4 |
Li3Ti2(GeO4)3 (mp-1013749) | 0.0682 | 0.103 | 4 |
Li3Cr2(GeO4)3 (mp-1012879) | 0.0589 | 0.206 | 4 |
Na3Li3Sc2F12 (mp-14023) | 0.0580 | 0.000 | 4 |
Ca2YFe4SbO12 (mp-743862) | 0.2594 | 0.016 | 5 |
Na2CaSn2(GeO4)3 (mp-677095) | 0.2191 | 0.000 | 5 |
Li6Nd6Sb(TeO8)3 (mp-532789) | 0.1386 | 0.009 | 5 |
Na2CaTi2(GeO4)3 (mp-695511) | 0.2081 | 0.007 | 5 |
CaGd2Zr(GaO3)4 (mp-686296) | 0.2422 | 0.000 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.3577 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.3683 | 0.021 | 6 |
NaYbTiNbO6F (mp-684861) | 0.7412 | 0.065 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.4007 | 0.104 | 6 |
NaEuTiNbO6F (mp-43048) | 0.7189 | 0.021 | 6 |
Explore more synthesis descriptions for materials of composition Y3Al5O12.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Al O |
Final Energy/Atom-8.1447 eV |
Corrected Energy-684.5527 eV
Uncorrected energy = -651.5767 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Corrected energy = -684.5527 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)