Final Magnetic Moment25.016 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-2.661 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density4.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + Y2O3 |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 157.8 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 157.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 157.8 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 157.8 |
C (mp-48) | <0 0 1> | <1 0 0> | 157.8 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 157.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 157.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Dy3Fe5O12 (mp-645157) | 0.0897 | 0.022 | 3 |
Ho3Fe5O12 (mp-781609) | 0.0912 | 0.029 | 3 |
Tb3Fe5O12 (mp-19710) | 0.0171 | 0.018 | 3 |
Lu3Ga5O12 (mp-14134) | 0.0909 | 0.000 | 3 |
Y3Fe5O12 (mp-565957) | 0.0917 | 0.024 | 3 |
Mg3Fe2(GeO4)3 (mvc-4828) | 0.2114 | 0.064 | 4 |
Mg3Ti2(GeO4)3 (mvc-4201) | 0.2229 | 0.209 | 4 |
Mg3Ni2(GeO4)3 (mvc-4482) | 0.1944 | 0.135 | 4 |
Mg3Cr2(GeO4)3 (mvc-4503) | 0.2162 | 0.080 | 4 |
Mg3Co2(GeO4)3 (mvc-4438) | 0.1708 | 0.155 | 4 |
Ca2YFe4SbO12 (mp-743862) | 0.3831 | 0.016 | 5 |
Ca2YFe3(SnO6)2 (mp-694869) | 0.3686 | 0.008 | 5 |
Na2CaSn2(GeO4)3 (mp-677095) | 0.3704 | 0.000 | 5 |
Li6Nd6Sb(TeO8)3 (mp-532789) | 0.3134 | 0.009 | 5 |
CaGd2Zr(GaO3)4 (mp-686296) | 0.3149 | 0.000 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.4963 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.5044 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.5300 | 0.104 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Y_sv Fe_pv O |
Final Energy/Atom-7.6125 eV |
Corrected Energy-687.0994 eV
Uncorrected energy = -609.0034 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-2.256 eV/atom x 20.0 atoms) = -45.1200 eV
Corrected energy = -687.0994 eV
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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)