Final Magnetic Moment24.000 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-2.624 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.396 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%)
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| Al (mp-134) | <1 0 0> | <1 0 0> | 162.2 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 162.2 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 162.2 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 162.2 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 162.2 |
| Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 162.2 |
| NaCl (mp-22862) | <1 0 0> | <1 0 0> | 162.2 |
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 |
|---|---|---|---|
| Ca3Ge3(WO6)2 (mvc-4469) | 0.0196 | 0.025 | 4 |
| Mg3V2(SiO4)3 (mvc-11615) | 0.0379 | 0.115 | 4 |
| Mn2Fe3(SiO4)3 (mp-567109) | 0.0375 | 0.125 | 4 |
| Mg3Cr2(SiO4)3 (mp-19581) | 0.0322 | 0.060 | 4 |
| Mg3Fe2(SiO4)3 (mp-19574) | 0.0362 | 0.059 | 4 |
| Lu3Al5O12 (mp-14132) | 0.1502 | 0.000 | 3 |
| Eu3Fe5O12 (mp-566538) | 0.1543 | 0.017 | 3 |
| Mn5(SiO4)3 (mp-19675) | 0.0473 | 0.075 | 3 |
| Fe5(SiO4)3 (mp-566529) | 0.0389 | 0.041 | 3 |
| Sm3Ga5O12 (mp-5800) | 0.1539 | 0.000 | 3 |
| NaCa2V3Zn2O12 (mp-706235) | 0.2665 | 0.000 | 5 |
| Li6Nd6Sb(TeO8)3 (mp-532789) | 0.2667 | 0.013 | 5 |
| CaGd2Zr(GaO3)4 (mp-686296) | 0.2519 | 0.000 | 5 |
| Na2CaSn2(GeO4)3 (mp-677095) | 0.1850 | 0.000 | 5 |
| NaCa2Mg2(AsO4)3 (mp-677573) | 0.2367 | 0.000 | 5 |
| Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.4697 | 0.050 | 6 |
| Ca11YAl15Cr4SiO48 (mp-743917) | 0.4336 | 0.101 | 6 |
| Ca3Y9Al18CrSiO48 (mp-744910) | 0.4532 | 0.022 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points2 |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Ca_sv Ge_d Mo_pv O |
Final Energy/Atom-6.8899 eV |
Corrected Energy-613.1499 eV
-613.1499 eV = -551.1920 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 28.2480 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)