Final Magnetic Moment2.003 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-2.340 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.219 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. |
Density3.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Fe3(PO4)4 + Li3PO4 |
Band Gap2.427 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] |
---|---|---|---|
Ag (mp-124) | <1 0 0> | <1 0 0> | 138.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 196.0 |
Al (mp-134) | <1 0 0> | <1 1 0> | 196.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 138.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 138.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 138.6 |
Au (mp-81) | <1 1 0> | <1 1 0> | 196.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 138.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 196.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 138.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 138.6 |
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) | 0.2566 | 0.289 | 3 |
Mn5(SiO4)3 (mp-19675) | 0.2489 | 0.079 | 3 |
La3Al5O12 (mp-780432) | 0.4500 | 0.033 | 3 |
Gd3Al5O12 (mp-14133) | 0.4517 | 0.000 | 3 |
Sm3Al5O12 (mp-780370) | 0.4508 | 0.000 | 3 |
Li3Mn2(PO4)3 (mp-863912) | 0.0509 | 0.080 | 4 |
Li3V2(PO4)3 (mp-761336) | 0.0330 | 0.087 | 4 |
Ca3Si3(MoO6)2 (mvc-3925) | 0.0989 | 0.000 | 4 |
Ca3Sc2(SiO4)3 (mp-6255) | 0.0866 | 0.000 | 4 |
Li3Cr2(PO4)3 (mp-540385) | 0.0282 | 0.030 | 4 |
NaMn2V3(PbO6)2 (mp-706292) | 0.1393 | 0.032 | 5 |
Li6MnV3(PO4)6 (mp-775157) | 0.1209 | 0.069 | 5 |
NaCa2Mg2(AsO4)3 (mp-677573) | 0.2146 | 0.000 | 5 |
NaCa2V3Zn2O12 (mp-706235) | 0.2279 | 0.000 | 5 |
Li3MnV(PO4)3 (mp-778558) | 0.2229 | 0.090 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.4435 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.4694 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.4725 | 0.104 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P O |
Final Energy/Atom-6.5592 eV |
Corrected Energy-575.7571 eV
Uncorrected energy = -524.7331 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-2.256 eV/atom x 8.0 atoms) = -18.0480 eV
Corrected energy = -575.7571 eV
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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)