Final Magnetic Moment48.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.365 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.610 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. |
Density6.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY2Si2O7 + W + WO2 + SiO2 |
Band Gap0.337 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] |
|---|---|---|---|
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 164.4 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 164.4 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 164.4 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 164.4 |
| Ge (mp-32) | <1 0 0> | <1 0 0> | 164.4 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 164.4 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 164.4 |
| NaCl (mp-22862) | <1 0 0> | <1 0 0> | 164.4 |
| Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 164.4 |
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 |
|---|---|---|---|
| Al2Si3(NiO4)3 (mvc-4352) | 0.3638 | 0.109 | 4 |
| Zn3Si3(SnO6)2 (mvc-3700) | 0.3592 | 0.306 | 4 |
| Al2Si3(CuO4)3 (mvc-4071) | 0.3037 | 0.181 | 4 |
| Zn3Co2(GeO4)3 (mvc-4436) | 0.3853 | 0.123 | 4 |
| Al2Cr3(SiO4)3 (mvc-4351) | 0.3119 | 0.065 | 4 |
| Gd3Al5O12 (mp-14133) | 0.4653 | 0.000 | 3 |
| La3Al5O12 (mp-780432) | 0.4672 | 0.034 | 3 |
| Yb3Fe5O12 (mp-645014) | 0.4662 | 0.052 | 3 |
| Eu3Al5O12 (mp-21757) | 0.4618 | 0.002 | 3 |
| Sm3Al5O12 (mp-780370) | 0.4663 | 0.000 | 3 |
| Na2CaSn2(GeO4)3 (mp-677095) | 0.4827 | 0.000 | 5 |
| Ca2YFe4SbO12 (mp-743862) | 0.5018 | 0.003 | 5 |
| Li6MnV3(PO4)6 (mp-775157) | 0.4836 | 0.072 | 5 |
| Li3MnV(PO4)3 (mp-778558) | 0.3888 | 0.088 | 5 |
| Li3MnV(PO4)3 (mp-779826) | 0.4943 | 0.089 | 5 |
| Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.5833 | 0.050 | 6 |
| Ca11YAl15Cr4SiO48 (mp-743917) | 0.5545 | 0.101 | 6 |
| Ca3Y9Al18CrSiO48 (mp-744910) | 0.5761 | 0.022 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points2 |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Y_sv Si W_pv O |
Final Energy/Atom-7.6569 eV |
Corrected Energy-698.4748 eV
-698.4748 eV = -612.5529 eV (uncorrected energy) - 52.2120 eV (MP Advanced Correction) - 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)