Final Magnetic Moment0.000 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-2.925 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. |
Density6.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.061 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 |
sign indicates spin ↑ ↓
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 |
---|---|---|---|
Sm3Ga5O12 (mp-5800) | 0.0528 | 0.000 | 3 |
Eu3Fe5O12 (mp-566538) | 0.0509 | 0.007 | 3 |
Lu3Al5O12 (mp-14132) | 0.0521 | 0.000 | 3 |
Ho3Al5O12 (mp-14388) | 0.0498 | 0.000 | 3 |
Er3Al5O12 (mp-3384) | 0.0397 | 0.000 | 3 |
Li3Ni2(GeO4)3 (mp-1013796) | 0.0649 | 0.191 | 4 |
Li3Co2(GeO4)3 (mp-1013807) | 0.0816 | 0.149 | 4 |
Li3Cr2(GeO4)3 (mp-1012879) | 0.1010 | 0.141 | 4 |
Li3Fe2(GeO4)3 (mp-1013849) | 0.1077 | 0.127 | 4 |
Na3Li3Sc2F12 (mp-14023) | 0.0983 | 0.000 | 4 |
Ca2YFe4SbO12 (mp-743862) | 0.2788 | 0.002 | 5 |
Na2CaSn2(GeO4)3 (mp-677095) | 0.2445 | 0.000 | 5 |
Li6Nd6Sb(TeO8)3 (mp-532789) | 0.1455 | 0.011 | 5 |
Na2CaTi2(GeO4)3 (mp-695511) | 0.2498 | 0.000 | 5 |
CaGd2Zr(GaO3)4 (mp-686296) | 0.2431 | 0.000 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.3916 | 0.101 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.3973 | 0.022 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.4337 | 0.052 | 6 |
NaEuTiNbO6F (mp-43048) | 0.7434 | 0.004 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Ga_d O |
Final Energy/Atom-6.9333 eV |
Corrected Energy-588.3772 eV
-588.3772 eV = -554.6673 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)