Final Magnetic Moment2.018 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-1.573 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.170 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. |
Density5.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn2GeO4 + Ni2GeO4 + O2 + GeO2 |
Band Gap0.080 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> | 144.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 144.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 144.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 144.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 144.0 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 144.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 144.0 |
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 |
---|---|---|---|
Er3Fe5O12 (mp-566912) | 0.2128 | 0.035 | 3 |
Gd3Fe5O12 (mp-585960) | 0.1775 | 1.542 | 3 |
Er3Ga5O12 (mp-12236) | 0.2129 | 0.000 | 3 |
Lu3Ga5O12 (mp-14134) | 0.2028 | 0.000 | 3 |
Y3Fe5O12 (mp-565957) | 0.2063 | 0.024 | 3 |
Zn3Cu2(GeO4)3 (mvc-4242) | 0.0269 | 0.159 | 4 |
Mg3Cr2(GeO4)3 (mvc-4503) | 0.0566 | 0.080 | 4 |
Zn3Cr2(GeO4)3 (mvc-4588) | 0.0559 | 0.117 | 4 |
Mn2Zn3(GeO4)3 (mvc-5366) | 0.0541 | 0.159 | 4 |
Mg3Cu2(GeO4)3 (mvc-4251) | 0.0596 | 0.160 | 4 |
Ca2YFe4SbO12 (mp-743862) | 0.3689 | 0.016 | 5 |
Ca2YFe3(SnO6)2 (mp-694869) | 0.3444 | 0.008 | 5 |
Na2CaSn2(GeO4)3 (mp-677095) | 0.3547 | 0.000 | 5 |
Li6Nd6Sb(TeO8)3 (mp-532789) | 0.3744 | 0.009 | 5 |
CaGd2Zr(GaO3)4 (mp-686296) | 0.3043 | 0.000 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.5070 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.5268 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.5315 | 0.104 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Zn Ni_pv Ge_d O |
Final Energy/Atom-5.3638 eV |
Corrected Energy-482.4119 eV
Uncorrected energy = -429.1079 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 = -482.4119 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)