Final Magnetic Moment5.982 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-2.967 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.699 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 ToMg2SiO4 + SiO2 + MgCr2O4 |
Band Gap3.455 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] |
---|---|---|---|
Ag (mp-124) | <1 1 0> | <1 1 0> | 195.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 138.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 138.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 138.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 138.3 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 195.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 138.3 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 195.6 |
Au (mp-81) | <1 1 0> | <1 1 0> | 195.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 138.3 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe5(SiO4)3 (mp-566529) | 0.0620 | 0.289 | 3 |
Gd3Fe5O12 (mp-585960) | 0.2745 | 1.542 | 3 |
Mn5(SiO4)3 (mp-19675) | 0.0709 | 0.079 | 3 |
Lu3Al5O12 (mp-14132) | 0.2715 | 0.000 | 3 |
Er3Al5O12 (mp-3384) | 0.2829 | 0.000 | 3 |
Zn3Fe2(SiO4)3 (mvc-3916) | 0.0375 | 0.131 | 4 |
Mg3V2(SiO4)3 (mvc-11615) | 0.0358 | 0.124 | 4 |
Mg3Fe2(SiO4)3 (mp-19574) | 0.0231 | 0.081 | 4 |
Mg3Fe2(SiO4)3 (mvc-11958) | 0.0367 | 0.081 | 4 |
Ca3Ge3(WO6)2 (mvc-4469) | 0.0246 | 0.034 | 4 |
NaCa2V3(CoO6)2 (mp-743703) | 0.2804 | 0.052 | 5 |
NaCa2Mg2(AsO4)3 (mp-677573) | 0.2424 | 0.000 | 5 |
Na2CaSn2(GeO4)3 (mp-677095) | 0.2160 | 0.000 | 5 |
NaCa2Mg2V3O12 (mp-706239) | 0.2790 | 0.000 | 5 |
NaCa2V3Zn2O12 (mp-706235) | 0.2738 | 0.000 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.4387 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.4599 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.4746 | 0.104 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Mg_pv Cr_pv Si O |
Final Energy/Atom-7.3310 eV |
Corrected Energy-635.4477 eV
Uncorrected energy = -586.4797 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-1.999 eV/atom x 8.0 atoms) = -15.9920 eV
Corrected energy = -635.4477 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)