Final Magnetic Moment2.978 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-2.488 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.317 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. |
Density4.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuO + Y2Si2O7 + SiO2 |
Band Gap0.124 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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 154.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 154.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 154.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 154.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 154.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 154.6 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 154.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 154.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 154.6 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 154.6 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 154.6 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 154.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe5(SiO4)3 (mp-566529) | 0.3310 | 0.289 | 3 |
Gd3Fe5O12 (mp-585960) | 0.5027 | 1.542 | 3 |
Mn5(SiO4)3 (mp-19675) | 0.3084 | 0.079 | 3 |
Ho3Ga5O12 (mp-15575) | 0.5445 | 0.000 | 3 |
Y3Fe5O12 (mp-565957) | 0.5435 | 0.024 | 3 |
Y2V3(SiO4)3 (mvc-4290) | 0.0804 | 0.194 | 4 |
Y2Cr3(SiO4)3 (mvc-4316) | 0.0213 | 0.198 | 4 |
Y2Si3(NiO4)3 (mvc-4333) | 0.0771 | 0.267 | 4 |
Ca3Ge3(BiO6)2 (mvc-4268) | 0.1144 | 0.048 | 4 |
Zn3Si3(SbO6)2 (mvc-3660) | 0.1222 | 0.311 | 4 |
Na3Ca10Mn7V12O48 (mp-694988) | 0.4091 | 0.161 | 5 |
Li3MnV(PO4)3 (mp-779826) | 0.4038 | 0.142 | 5 |
Li6MnV3(PO4)6 (mp-775157) | 0.3583 | 0.069 | 5 |
NaCa2Mg2(AsO4)3 (mp-677573) | 0.4057 | 0.000 | 5 |
Li3MnV(PO4)3 (mp-778558) | 0.3603 | 0.090 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.5977 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.6224 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.6150 | 0.104 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Cu_pv Si O |
Final Energy/Atom-7.1111 eV |
Corrected Energy-602.5951 eV
-602.5951 eV = -568.8852 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)