Final Magnetic Moment2.005 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-2.528 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.120 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. |
Density3.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi(NiO2)2 + Mg2SiO4 + SiO2 + O2 |
Band Gap0.082 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] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <1 1 0> | 191.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 191.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 191.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 191.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 191.9 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 191.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 191.9 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 191.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 191.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 191.9 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 191.9 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 191.9 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 135.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 135.7 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 135.7 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 135.7 |
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) | 0.1074 | 0.289 | 3 |
Gd3Fe5O12 (mp-585960) | 0.2498 | 1.542 | 3 |
Mn5(SiO4)3 (mp-19675) | 0.1100 | 0.079 | 3 |
Lu3Al5O12 (mp-14132) | 0.2798 | 0.000 | 3 |
Y3Ga5O12 (mp-5444) | 0.2841 | 0.000 | 3 |
Mg3Cu2(SiO4)3 (mvc-3609) | 0.0352 | 0.135 | 4 |
Mg3Cr2(SiO4)3 (mp-19581) | 0.0564 | 0.699 | 4 |
Mg3Cr2(SiO4)3 (mvc-11959) | 0.0560 | 0.699 | 4 |
Mg3Mn2(SiO4)3 (mvc-10895) | 0.0532 | 0.128 | 4 |
Ca3Sn2(GeO4)3 (mvc-4258) | 0.0448 | 0.092 | 4 |
NaCa2Mg2(AsO4)3 (mp-677573) | 0.2629 | 0.000 | 5 |
Na2CaSn2(GeO4)3 (mp-677095) | 0.2379 | 0.000 | 5 |
NaCa2Mg2V3O12 (mp-706239) | 0.2985 | 0.000 | 5 |
NaCa2V3Zn2O12 (mp-706235) | 0.2934 | 0.000 | 5 |
CaGd2Zr(GaO3)4 (mp-686296) | 0.2932 | 0.000 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.4574 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.4798 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.4924 | 0.104 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Mg_pv Si Ni_pv O |
Final Energy/Atom-6.4904 eV |
Corrected Energy-572.5396 eV
Uncorrected energy = -519.2356 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-2.541 eV/atom x 8.0 atoms) = -20.3280 eV
Corrected energy = -572.5396 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)