Final Magnetic Moment8.005 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-2.498 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density3.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Mn3(PO4)4 + Li3PO4 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 198.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 198.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 140.2 |
C (mp-66) | <1 1 0> | <1 1 0> | 198.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 140.2 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 198.2 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 140.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 140.2 |
Au (mp-81) | <1 1 0> | <1 1 0> | 198.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 140.2 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 198.2 |
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 |
---|---|---|---|
Fe5(SiO4)3 (mp-566529) | 0.2577 | 0.289 | 3 |
Mn5(SiO4)3 (mp-19675) | 0.2459 | 0.079 | 3 |
Gd3Al5O12 (mp-14133) | 0.4756 | 0.000 | 3 |
Tb3Al5O12 (mp-14387) | 0.4747 | 0.000 | 3 |
Dy3Al5O12 (mp-772195) | 0.4737 | 0.000 | 3 |
Li3Fe2(PO4)3 (mp-766780) | 0.0509 | 0.219 | 4 |
Li3V2(PO4)3 (mp-761336) | 0.0500 | 0.087 | 4 |
Ca3Si3(MoO6)2 (mvc-3925) | 0.0729 | 0.000 | 4 |
Ca3Si3(WO6)2 (mvc-3939) | 0.0812 | 0.046 | 4 |
Li3Cr2(PO4)3 (mp-540385) | 0.0673 | 0.030 | 4 |
NaMn2V3(PbO6)2 (mp-706292) | 0.1817 | 0.000 | 5 |
Li3MnV(PO4)3 (mp-779826) | 0.2273 | 0.142 | 5 |
Li6MnV3(PO4)6 (mp-775157) | 0.1240 | 0.069 | 5 |
NaCa2Mg2(AsO4)3 (mp-677573) | 0.2371 | 0.000 | 5 |
Li3MnV(PO4)3 (mp-778558) | 0.2125 | 0.090 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.4666 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.4922 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.4923 | 0.104 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-6.8916 eV |
Corrected Energy-598.4823 eV
-598.4823 eV = -551.3256 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 13.4468 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)