Final Magnetic Moment5.000 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-3.017 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density3.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnF2 + LiF |
Band Gap3.342 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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 150.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 150.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 150.8 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 152.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 150.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 150.8 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 150.8 |
Si (mp-149) | <1 0 0> | <0 0 1> | 150.8 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 152.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 150.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 152.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 152.2 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 150.8 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 150.8 |
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 |
---|---|---|---|
Lu3Fe5O12 (mp-565213) | 0.5576 | 0.060 | 3 |
Er3Fe5O12 (mp-566912) | 0.5671 | 0.035 | 3 |
Gd3Fe5O12 (mp-585960) | 0.5610 | 1.542 | 3 |
Lu3Ga5O12 (mp-14134) | 0.5653 | 0.000 | 3 |
Y3Fe5O12 (mp-565957) | 0.5723 | 0.024 | 3 |
Zn3Ge3(MoO6)2 (mvc-4440) | 0.4435 | 0.121 | 4 |
Zn3Cu2(GeO4)3 (mvc-4242) | 0.4454 | 0.159 | 4 |
Mn2Zn3(GeO4)3 (mvc-5366) | 0.4440 | 0.159 | 4 |
Mg3Sn2(GeO4)3 (mvc-4240) | 0.4367 | 0.240 | 4 |
Zn3Sn2(GeO4)3 (mvc-4227) | 0.4377 | 0.231 | 4 |
Na3Ca10Mn7V12O48 (mp-694988) | 0.6205 | 0.207 | 5 |
Ca2YFe4SbO12 (mp-743862) | 0.5513 | 0.016 | 5 |
Ca2YFe3(SnO6)2 (mp-694869) | 0.4830 | 0.008 | 5 |
Na2CaSn2(GeO4)3 (mp-677095) | 0.6092 | 0.000 | 5 |
CaGd2Zr(GaO3)4 (mp-686296) | 0.5386 | 0.000 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.6561 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.6757 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.6321 | 0.104 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv F |
Final Energy/Atom-5.7469 eV |
Corrected Energy-486.6446 eV
-486.6446 eV = -459.7510 eV (uncorrected energy) - 26.8936 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)