Final Magnetic Moment5.952 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-3.080 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.327 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. |
Density4.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2O3 + Y2Si2O7 + SiO2 + TiSi |
Band Gap0.000 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> | 152.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 152.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 152.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | 152.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 152.1 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 152.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 152.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 152.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 152.1 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 152.1 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 152.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 152.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 152.1 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 152.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe5(SiO4)3 (mp-566529) | 0.3109 | 0.289 | 3 |
Sm3Fe5O12 (mp-19686) | 0.5551 | 0.020 | 3 |
Gd3Fe5O12 (mp-585960) | 0.5248 | 1.542 | 3 |
Tb3Ga5O12 (mp-5965) | 0.5573 | 0.000 | 3 |
Mn5(SiO4)3 (mp-19675) | 0.2926 | 0.079 | 3 |
Y2Fe3(SiO4)3 (mvc-4292) | 0.0483 | 0.152 | 4 |
Y2Co3(SiO4)3 (mvc-4297) | 0.0789 | 0.187 | 4 |
Mg3Si3(SnO6)2 (mvc-3630) | 0.1166 | 0.275 | 4 |
Y2Mn3(SiO4)3 (mvc-4282) | 0.0942 | 0.115 | 4 |
Mg3Si3(SbO6)2 (mvc-3633) | 0.1010 | 0.279 | 4 |
Ca3Ga2Si(SnO6)2 (mp-695070) | 0.3783 | 0.000 | 5 |
Li6MnV3(PO4)6 (mp-775157) | 0.3462 | 0.069 | 5 |
NaCa2Mg2(AsO4)3 (mp-677573) | 0.3691 | 0.000 | 5 |
NaCa2V3Zn2O12 (mp-706235) | 0.3802 | 0.000 | 5 |
Li3MnV(PO4)3 (mp-778558) | 0.3832 | 0.090 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.6076 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.6272 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.6339 | 0.104 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Ti_pv Si O |
Final Energy/Atom-8.2723 eV |
Corrected Energy-695.4938 eV
-695.4938 eV = -661.7839 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)