Final Magnetic Moment0.552 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-0.248 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.172 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. |
Density5.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnN + N2 |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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 |
---|---|---|---|
Li2ZnI4 (mp-23497) | 0.1360 | 0.027 | 3 |
Li2ZnBr4 (mp-28829) | 0.1676 | 0.017 | 3 |
Lu2ZnS4 (mp-18332) | 0.1907 | 0.001 | 3 |
Fe2SiS4 (mp-627591) | 0.1561 | 0.322 | 3 |
Tm2ZnS4 (mp-17043) | 0.1947 | 0.016 | 3 |
Li2Ni3WO8 (mp-772370) | 0.3151 | 0.033 | 4 |
Li2TiFe3O8 (mp-772368) | 0.2925 | 0.054 | 4 |
Li2V3WO8 (mp-775204) | 0.3169 | 0.064 | 4 |
Li2NbV3O8 (mp-777682) | 0.3067 | 0.000 | 4 |
CaYbInSe4 (mp-541276) | 0.2698 | 0.159 | 4 |
Fe3O4 (mp-715491) | 0.4683 | 0.017 | 2 |
Si3N4 (mp-641539) | 0.4771 | 0.288 | 2 |
Cr3N4 (mp-1014358) | 0.2555 | 0.227 | 2 |
Fe3O4 (mp-31770) | 0.4810 | 0.017 | 2 |
Re3N4 (mp-1080201) | 0.3968 | 0.110 | 2 |
Li4Ti2Fe3Co3O16 (mp-762763) | 0.3205 | 0.087 | 5 |
Li4V3Cr3(WO8)2 (mp-772356) | 0.3222 | 0.006 | 5 |
Li4Nb2V3Cr3O16 (mp-770954) | 0.3146 | 0.007 | 5 |
Li4Mn3Co2Ni3O16 (mp-868013) | 0.3152 | 0.078 | 5 |
Li4V3Ni3(WO8)2 (mp-777059) | 0.3242 | 0.032 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.6735 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6661 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6704 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6697 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6718 | 0.466 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv N |
Final Energy/Atom-8.7189 eV |
Corrected Energy-244.1301 eV
-244.1301 eV = -244.1301 eV (uncorrected energy)
|
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)