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-2.905 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density4.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2CoO5 + Li2Ti3CoO8 + Co + CoO |
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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 286.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 214.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 214.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 101.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 286.0 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 247.7 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 123.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 71.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 101.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 214.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 286.0 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 202.2 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 202.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 286.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 286.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 286.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 71.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 71.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 101.1 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 123.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 286.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 71.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 101.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 143.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 101.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 101.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 123.9 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 123.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 286.0 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 214.5 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 286.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 286.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 123.9 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 71.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 214.5 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 286.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 286.0 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 286.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 202.2 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 286.0 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 286.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 286.0 |
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 |
---|---|---|---|
Li11Mn13O32 (mp-698600) | 0.1394 | 0.000 | 3 |
Li4Mn5O12 (mp-691115) | 0.1260 | 0.000 | 3 |
Li7Mn8O20 (mp-769440) | 0.1341 | 0.623 | 3 |
Li7Ti11O24 (mp-766393) | 0.1413 | 0.001 | 3 |
LiMn5O8 (mp-770866) | 0.1186 | 0.036 | 3 |
Li2Ti3NiO8 (mp-775448) | 0.0878 | 0.194 | 4 |
Li2Ti3FeO8 (mp-775306) | 0.0901 | 0.012 | 4 |
Li7Ti12Fe5O32 (mp-774059) | 0.0869 | 0.032 | 4 |
Li3Ti6Zn3O16 (mp-773081) | 0.0318 | 0.013 | 4 |
Li2Ti3CoO8 (mp-768110) | 0.0880 | 0.000 | 4 |
Co3O4 (mp-559191) | 0.3033 | 0.046 | 2 |
In3S4 (mp-556597) | 0.2982 | 0.042 | 2 |
Co3O4 (mp-18748) | 0.2981 | 0.046 | 2 |
Ni3S4 (mp-1050) | 0.3089 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.3052 | 0.000 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.2776 | 0.897 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2511 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.2351 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.2773 | 0.035 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.2616 | 0.054 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6732 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6765 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6803 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6756 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6786 | 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-7.7879 eV |
Corrected Energy-467.9372 eV
Uncorrected energy = -436.1252 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 6.0 atoms) = -9.8280 eV
Corrected energy = -467.9372 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)