Final Magnetic Moment8.000 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-2.520 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density2.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Mn3(PO4)4 + Li3PO4 |
Band Gap1.395 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn4Si4O13 (mp-767874) | 0.6624 | 0.073 | 3 |
Mn4(PO4)3 (mp-540071) | 0.6642 | 0.035 | 3 |
Cu3(P2O7)2 (mp-772942) | 0.6624 | 0.060 | 3 |
Cr4(PO4)3 (mp-540460) | 0.6042 | 0.324 | 3 |
Cr4(PO4)3 (mp-774538) | 0.6024 | 0.324 | 3 |
LiFe(PO3)3 (mp-762621) | 0.5869 | 0.146 | 4 |
LiNi(PO3)3 (mp-761648) | 0.5971 | 0.085 | 4 |
Li3Cr2(PO4)3 (mp-761630) | 0.4897 | 0.102 | 4 |
ZnCoAs2O7 (mvc-7970) | 0.5934 | 0.108 | 4 |
Li3Fe2(PO4)3 (mp-773158) | 0.4917 | 0.267 | 4 |
KFeCo3(PO4)3 (mp-641497) | 0.7343 | 0.170 | 5 |
NaLi2Mo2P3O14 (mp-566795) | 0.7326 | 0.000 | 5 |
KMgV3Cu4O13 (mp-505094) | 0.6780 | 0.045 | 5 |
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-6.9134 eV |
Corrected Energy-599.3884 eV
Uncorrected energy = -553.0684 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-1.668 eV/atom x 8.0 atoms) = -13.3440 eV
Corrected energy = -599.3884 eV
|
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)