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 OrderingNon-magnetic |
Formation Energy / Atom-3.632 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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%)
| 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 |
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 |
|---|---|---|---|
| Na3Ge3(MoO6)2 (mp-1013797) | 0.0753 | 0.063 | 4 |
| Na3Ti2(GeO4)3 (mp-1012670) | 0.0460 | 0.040 | 4 |
| Na3Fe2(GeO4)3 (mp-1013864) | 0.0744 | 0.082 | 4 |
| Na3V2(GeO4)3 (mp-1012686) | 0.0501 | 0.061 | 4 |
| Ca3Al2(SiO4)3 (mp-6008) | 0.1027 | 0.001 | 4 |
| Gd3Al5O12 (mp-14133) | 0.1484 | 0.000 | 3 |
| Yb3Al5O12 (mp-3800) | 0.1786 | 0.033 | 3 |
| Tb3Al5O12 (mp-14387) | 0.1934 | 0.000 | 3 |
| Eu3Al5O12 (mp-21757) | 0.1000 | 0.002 | 3 |
| Sm3Al5O12 (mp-780370) | 0.1361 | 0.000 | 3 |
| Li6Nd6Sb(TeO8)3 (mp-532789) | 0.2261 | 0.013 | 5 |
| Na2CaTi2(GeO4)3 (mp-695511) | 0.1564 | 0.000 | 5 |
| NaCa2V3(CoO6)2 (mp-743703) | 0.2919 | 0.000 | 5 |
| Na2CaSn2(GeO4)3 (mp-677095) | 0.2198 | 0.000 | 5 |
| NaMn2V3(PbO6)2 (mp-706292) | 0.2682 | 0.000 | 5 |
| Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.3755 | 0.050 | 6 |
| Ca11YAl15Cr4SiO48 (mp-743917) | 0.3399 | 0.101 | 6 |
| Ca3Y9Al18CrSiO48 (mp-744910) | 0.3553 | 0.022 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points2 |
U Values-- |
PseudopotentialsVASP PAW: La Al O |
Final Energy/Atom-7.8480 eV |
Corrected Energy-661.5470 eV
-661.5470 eV = -627.8371 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)