Final Magnetic Moment16.000 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-1.999 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.150 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. |
Density5.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGeO2 + V2ZnO4 + Zn2GeO4 |
Band Gap0.622 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 |
|---|---|---|---|
| Zn3Cr2(GeO4)3 (mvc-4588) | 0.0191 | 0.098 | 4 |
| Mg3Ti2(GeO4)3 (mvc-4201) | 0.0513 | 0.183 | 4 |
| Zn3Ni2(GeO4)3 (mvc-4492) | 0.0636 | 0.149 | 4 |
| Zn3Fe2(GeO4)3 (mvc-5144) | 0.0386 | 0.095 | 4 |
| Mg3Cr2(GeO4)3 (mvc-4503) | 0.0549 | 0.047 | 4 |
| Gd3Fe5O12 (mp-585960) | 0.1754 | 0.122 | 3 |
| Ho3Ga5O12 (mp-15575) | 0.1984 | 0.000 | 3 |
| Dy3Ga5O12 (mp-15576) | 0.1982 | 0.000 | 3 |
| Tb3Ga5O12 (mp-5965) | 0.2021 | 0.000 | 3 |
| Y3Ga5O12 (mp-5444) | 0.1893 | 0.000 | 3 |
| Ca2YFe3(SnO6)2 (mp-694869) | 0.3132 | 0.000 | 5 |
| Li6Nd6Sb(TeO8)3 (mp-532789) | 0.2745 | 0.013 | 5 |
| CaGd2Zr(GaO3)4 (mp-686296) | 0.2532 | 0.000 | 5 |
| Na2CaSn2(GeO4)3 (mp-677095) | 0.2806 | 0.000 | 5 |
| Ca2YFe4SbO12 (mp-743862) | 0.3348 | 0.003 | 5 |
| Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.4625 | 0.050 | 6 |
| Ca11YAl15Cr4SiO48 (mp-743917) | 0.4354 | 0.101 | 6 |
| Ca3Y9Al18CrSiO48 (mp-744910) | 0.4587 | 0.022 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points2 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv Zn Ge_d O |
Final Energy/Atom-6.1628 eV |
Corrected Energy-540.1929 eV
-540.1929 eV = -493.0269 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 13.4560 eV (MP Advanced 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)