Final Magnetic Moment12.022 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-2.360 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.600 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. |
Density6.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW8O21 + Y2Si2O7 + SiO2 + W |
Band Gap0.690 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] |
---|---|---|---|
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 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMnF3 (mp-762992) | 0.6498 | 0.051 | 3 |
Fe5(SiO4)3 (mp-566529) | 0.5393 | 0.289 | 3 |
CaGeO3 (mp-554549) | 0.6260 | 0.039 | 3 |
CdGeO3 (mp-7588) | 0.6535 | 0.042 | 3 |
Mn5(SiO4)3 (mp-19675) | 0.5197 | 0.079 | 3 |
Y2V3(SiO4)3 (mvc-4290) | 0.4151 | 0.194 | 4 |
Y2Cu3(SiO4)3 (mvc-4085) | 0.3790 | 0.317 | 4 |
Y2Cr3(SiO4)3 (mvc-4316) | 0.3630 | 0.198 | 4 |
Zn3Si3(SnO6)2 (mvc-3700) | 0.4009 | 0.307 | 4 |
Li3Ti2(PO4)3 (mp-757914) | 0.4108 | 0.099 | 4 |
Ca3Zr2Fe2SiO12 (mp-743696) | 0.5848 | 0.002 | 5 |
NaMn2V3(PbO6)2 (mp-706292) | 0.5657 | 0.032 | 5 |
Li3MnV(PO4)3 (mp-779826) | 0.5015 | 0.142 | 5 |
Li6MnV3(PO4)6 (mp-775157) | 0.4933 | 0.069 | 5 |
Li3MnV(PO4)3 (mp-778558) | 0.4086 | 0.090 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.6874 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.7080 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.6858 | 0.104 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Y_sv Si W_pv O |
Final Energy/Atom-7.6588 eV |
Corrected Energy-698.6245 eV
-698.6245 eV = -612.7025 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)