Final Magnetic Moment12.690 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-3.074 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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. |
Density3.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi7Ti11O24 + Li4Ti5O12 + TiO2 + Co |
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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <0 0 1> | 248.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 124.0 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 124.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 124.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 124.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 124.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 175.9 |
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 |
---|---|---|---|
MgCr2O4 (mvc-9921) | 0.1164 | 0.000 | 3 |
Mg(CoO2)2 (mvc-10032) | 0.1120 | 0.150 | 3 |
ZnCr2O4 (mvc-9952) | 0.1216 | 0.053 | 3 |
Zn(CuO2)2 (mvc-9491) | 0.1207 | 0.073 | 3 |
Zn(CoO2)2 (mvc-10051) | 0.1061 | 0.013 | 3 |
Li2Ti3FeO8 (mp-770018) | 0.1340 | 0.031 | 4 |
Li2Fe3NiO8 (mp-771111) | 0.1291 | 0.189 | 4 |
Li2FeCo3O8 (mp-761944) | 0.0982 | 0.000 | 4 |
Li2Cr3CuO8 (mp-777277) | 0.1226 | 0.219 | 4 |
Li2CrCo3O8 (mp-762609) | 0.1078 | 0.068 | 4 |
Hf3N4 (mp-755988) | 0.2701 | 0.016 | 2 |
In3S4 (mp-556597) | 0.2510 | 0.042 | 2 |
Ni3S4 (mp-1050) | 0.2473 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.2546 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.2643 | 0.109 | 2 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.1583 | 0.014 | 5 |
Li4Ti3Cr3(WO8)2 (mp-773537) | 0.2495 | 0.054 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.2501 | 0.054 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.2074 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.2515 | 0.035 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7417 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7451 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7496 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7449 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7482 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Co O |
Final Energy/Atom-8.1001 eV |
Corrected Energy-480.5020 eV
Uncorrected energy = -453.6040 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-1.638 eV/atom x 3.0 atoms) = -4.9140 eV
Corrected energy = -480.5020 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)