Final Magnetic Moment0.014 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.107 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.261 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. |
Density4.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGe3(SbO3)4 + MgGeO3 + Mg(SbO2)2 |
Band Gap1.933 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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Lu3Fe5O12 (mp-565213) | 0.4132 | 0.060 | 3 |
Fe5(SiO4)3 (mp-566529) | 0.3961 | 0.289 | 3 |
Er3Fe5O12 (mp-566912) | 0.4246 | 0.035 | 3 |
Gd3Fe5O12 (mp-585960) | 0.4142 | 1.542 | 3 |
Mn5(SiO4)3 (mp-19675) | 0.3876 | 0.079 | 3 |
Mg3Ge3(WO6)2 (mvc-4445) | 0.1412 | 0.176 | 4 |
Zn3Ge3(SbO6)2 (mvc-4256) | 0.0894 | 0.285 | 4 |
Zn3Ag2(GeO4)3 (mvc-4247) | 0.1233 | 0.227 | 4 |
Zn3Ge3(BiO6)2 (mvc-4269) | 0.1037 | 0.274 | 4 |
Mg3Ge3(BiO6)2 (mvc-4265) | 0.1021 | 0.243 | 4 |
Na3Ca10Mn7V12O48 (mp-694988) | 0.4832 | 0.161 | 5 |
Li6MnV3(PO4)6 (mp-775157) | 0.4710 | 0.069 | 5 |
NaCa2Mg2(AsO4)3 (mp-677573) | 0.4648 | 0.000 | 5 |
Na2CaSn2(GeO4)3 (mp-677095) | 0.4830 | 0.000 | 5 |
NaCa2V3Zn2O12 (mp-706235) | 0.4812 | 0.000 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.6352 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.6632 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.6588 | 0.104 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ge_d Sb O |
Final Energy/Atom-6.0012 eV |
Corrected Energy-513.8030 eV
-513.8030 eV = -480.0930 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction)
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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)