Final Magnetic Moment31.963 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.904 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density4.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4Mn5O12 + Mn(Cu3O4)2 + MnO2 + Cu2O3 |
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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
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 |
---|---|---|---|
Li11Mn13O32 (mp-698600) | 0.1303 | 0.000 | 3 |
Li4Mn5O12 (mp-691115) | 0.1406 | 0.000 | 3 |
Li7Mn8O20 (mp-769440) | 0.1328 | 0.623 | 3 |
LiMn5O8 (mp-770866) | 0.1329 | 0.036 | 3 |
Li3Mn3O8 (mp-770608) | 0.0985 | 0.583 | 3 |
Li9Mn12Ni3O32 (mp-769460) | 0.1024 | 0.000 | 4 |
Li7Mn12Cu5O32 (mp-774011) | 0.0795 | 0.013 | 4 |
Li2Mn3CoO8 (mp-761957) | 0.0904 | 0.005 | 4 |
Li2Mn3NiO8 (mp-775284) | 0.0744 | 0.061 | 4 |
Li2Mn3CuO8 (mp-775165) | 0.0570 | 0.016 | 4 |
Co3O4 (mp-559191) | 0.3480 | 0.046 | 2 |
In3S4 (mp-556597) | 0.3469 | 0.042 | 2 |
Co3O4 (mp-18748) | 0.3457 | 0.046 | 2 |
Ni3S4 (mp-1050) | 0.3550 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.3535 | 0.000 | 2 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.2673 | 0.078 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.2441 | 0.061 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.2472 | 0.069 | 5 |
Li4Cr3Co3(SnO8)2 (mp-778219) | 0.2615 | 0.035 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.2608 | 0.054 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7269 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7289 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7338 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7291 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7323 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Cu_pv O |
Final Energy/Atom-6.4599 eV |
Corrected Energy-404.3968 eV
-404.3968 eV = -361.7533 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 20.1702 eV (MP Advanced Correction)
|
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)