Final Magnetic Moment1.998 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-3.127 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.136 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. |
Density3.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2O3 + Mg2SiO4 + SiO2 |
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] |
---|---|---|---|
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 141.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 199.5 |
C (mp-66) | <1 1 0> | <1 1 0> | 199.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 141.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 199.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 141.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 199.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 141.1 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 199.5 |
Ge (mp-32) | <1 0 0> | <1 1 0> | 199.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe5(SiO4)3 (mp-566529) | 0.0708 | 0.289 | 3 |
Gd3Fe5O12 (mp-585960) | 0.3164 | 1.542 | 3 |
Mn5(SiO4)3 (mp-19675) | 0.0556 | 0.079 | 3 |
Lu3Al5O12 (mp-14132) | 0.3252 | 0.000 | 3 |
Er3Al5O12 (mp-3384) | 0.3367 | 0.000 | 3 |
Mn2Fe3(SiO4)3 (mp-567109) | 0.0366 | 0.129 | 4 |
Mg3V2(SiO4)3 (mp-19573) | 0.0197 | 0.124 | 4 |
Mg3V2(SiO4)3 (mvc-11615) | 0.0206 | 0.124 | 4 |
Mg3Fe2(SiO4)3 (mp-19574) | 0.0368 | 0.081 | 4 |
Mg3Mn2(SiO4)3 (mvc-10895) | 0.0329 | 0.128 | 4 |
Ca3Ga2Si(SnO6)2 (mp-695070) | 0.2898 | 0.000 | 5 |
NaCa2Mg2(AsO4)3 (mp-677573) | 0.2488 | 0.000 | 5 |
Na2CaSn2(GeO4)3 (mp-677095) | 0.2499 | 0.000 | 5 |
NaCa2Mg2V3O12 (mp-706239) | 0.2897 | 0.000 | 5 |
NaCa2V3Zn2O12 (mp-706235) | 0.2809 | 0.000 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.4665 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.4884 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.5009 | 0.104 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ti_pv Si O |
Final Energy/Atom-7.5166 eV |
Corrected Energy-634.3020 eV
Uncorrected energy = -601.3260 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Corrected energy = -634.3020 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)