Final Magnetic Moment7.019 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-1.853 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.145 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. |
Density4.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4Ge5O12 + Li2GeO3 + Fe2O3 + O2 |
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 |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 147.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 147.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 147.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 147.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 147.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 147.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 147.2 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Y3Al5O12 (mp-3050) | 0.0869 | 0.000 | 3 |
Lu3Al5O12 (mp-14132) | 0.0827 | 0.000 | 3 |
Ho3Al5O12 (mp-14388) | 0.0749 | 0.000 | 3 |
Er3Al5O12 (mp-3384) | 0.0713 | 0.000 | 3 |
Dy3Al5O12 (mp-772195) | 0.0898 | 0.000 | 3 |
Mg3Al2(SiO4)3 (mp-6073) | 0.1128 | 0.039 | 4 |
Na3Li3In2F12 (mp-6527) | 0.0821 | 0.000 | 4 |
Li3Ni2(GeO4)3 (mp-1013796) | 0.1144 | 0.219 | 4 |
Zn3Co2(SiO4)3 (mvc-3915) | 0.1166 | 0.186 | 4 |
Na3Li3Sc2F12 (mp-14023) | 0.0649 | 0.000 | 4 |
Ca2YFe4SbO12 (mp-743862) | 0.2583 | 0.016 | 5 |
Na2CaSn2(GeO4)3 (mp-677095) | 0.2182 | 0.000 | 5 |
Li6Nd6Sb(TeO8)3 (mp-532789) | 0.1866 | 0.009 | 5 |
Na2CaTi2(GeO4)3 (mp-695511) | 0.2580 | 0.007 | 5 |
CaGd2Zr(GaO3)4 (mp-686296) | 0.2286 | 0.000 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.3786 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.3909 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.4162 | 0.104 | 6 |
NaEuTiNbO6F (mp-43048) | 0.7361 | 0.019 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Ge_d O |
Final Energy/Atom-5.9540 eV |
Corrected Energy-531.8956 eV
-531.8956 eV = -476.3217 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 21.8640 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)