Final Magnetic Moment8.000 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-2.828 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.114 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. |
Density3.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2Mn3O8 + Mn7SiO12 + 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
Ag (mp-124) | <1 0 0> | <1 0 0> | 139.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 139.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 196.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 139.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 196.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 139.3 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 196.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 139.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 196.9 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 196.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 139.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 139.3 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 196.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe5(SiO4)3 (mp-566529) | 0.1466 | 0.050 | 3 |
Sm3Fe5O12 (mp-19686) | 0.3327 | 0.020 | 3 |
Gd3Fe5O12 (mp-585960) | 0.2990 | 1.963 | 3 |
Mn5(SiO4)3 (mp-19675) | 0.1420 | 0.079 | 3 |
Dy3Ga5O12 (mp-15576) | 0.3334 | 0.000 | 3 |
Ca3Ag2(GeO4)3 (mvc-4248) | 0.1145 | 0.067 | 4 |
Mg3Si3(NiO6)2 (mvc-3891) | 0.1148 | 0.105 | 4 |
Mg3Ti2(SiO4)3 (mvc-3611) | 0.1146 | 0.122 | 4 |
Mg3V2(SiO4)3 (mp-19573) | 0.1153 | 0.059 | 4 |
Mg3Mn2(SiO4)3 (mvc-10895) | 0.1032 | 0.114 | 4 |
Ca3Ga2Si(SnO6)2 (mp-695070) | 0.3110 | 0.000 | 5 |
NaCa2Mg2(AsO4)3 (mp-677573) | 0.2808 | 0.000 | 5 |
Na2CaSn2(GeO4)3 (mp-677095) | 0.2835 | 0.000 | 5 |
NaCa2Mg2V3O12 (mp-706239) | 0.3166 | 0.000 | 5 |
NaCa2V3Zn2O12 (mp-706235) | 0.3076 | 0.000 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.4715 | 0.101 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.4941 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.5075 | 0.052 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mg_pv Mn_pv Si O |
Final Energy/Atom-7.1776 eV |
Corrected Energy-621.3675 eV
-621.3675 eV = -574.2108 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 13.4468 eV (MP Advanced Correction)
|
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)