material
V2Zn3(GeO4)3
ID:
mvc-4466
DOI:
10.17188/1321019
Final Magnetic Moment0.004 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-1.799 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.341 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 ToZn2GeO4 + V2O3 + GeO2 |
Band Gap0.000 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 |
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Gd3Fe5O12 (mp-585960) | 0.1753 | 1.542 | 3 |
| Er3Ga5O12 (mp-12236) | 0.2193 | 0.000 | 3 |
| Ho3Ga5O12 (mp-15575) | 0.2192 | 0.000 | 3 |
| Y3Fe5O12 (mp-565957) | 0.2187 | 0.024 | 3 |
| Y3Ga5O12 (mp-5444) | 0.2204 | 0.000 | 3 |
| Mg3Ti2(GeO4)3 (mvc-4201) | 0.0408 | 0.210 | 4 |
| Mg3Cr2(GeO4)3 (mvc-4503) | 0.0488 | 0.705 | 4 |
| Zn3Cr2(GeO4)3 (mvc-4588) | 0.0281 | 0.117 | 4 |
| Mg3V2(GeO4)3 (mvc-4402) | 0.0531 | 0.141 | 4 |
| Zn3Fe2(GeO4)3 (mvc-5144) | 0.0314 | 0.298 | 4 |
| Ca2YFe4SbO12 (mp-743862) | 0.3523 | 0.016 | 5 |
| Ca2YFe3(SnO6)2 (mp-694869) | 0.3396 | 0.008 | 5 |
| Na2CaSn2(GeO4)3 (mp-677095) | 0.3045 | 0.000 | 5 |
| Li6Nd6Sb(TeO8)3 (mp-532789) | 0.3641 | 0.009 | 5 |
| CaGd2Zr(GaO3)4 (mp-686296) | 0.2763 | 0.000 | 5 |
| Ca11YAl15Cr4SiO48 (mp-743917) | 0.4770 | 0.116 | 6 |
| Ca3Y9Al18CrSiO48 (mp-744910) | 0.4990 | 0.021 | 6 |
| Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.5048 | 0.104 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv Zn Ge_d O |
Final Energy/Atom-5.9687 eV |
Corrected Energy-524.6582 eV
-524.6582 eV = -477.4923 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 13.4560 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
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)