Final Magnetic Moment46.985 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-2.397 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.049 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. |
Density3.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn2O4 + Mn3O4 + Li2TiO3 |
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 MauguinC2 [5] |
HallC 2y |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 146.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 103.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 206.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 206.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 140.6 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 206.4 |
Al (mp-134) | <1 1 0> | <0 1 0> | 206.4 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 208.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 140.6 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 103.2 |
Au (mp-81) | <1 0 0> | <0 0 1> | 140.6 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 103.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 206.4 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 174.4 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 206.4 |
CaCO3 (mp-3953) | <1 1 0> | <1 1 0> | 146.6 |
PbS (mp-21276) | <1 0 0> | <1 1 0> | 146.6 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 103.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 140.6 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 1> | 174.4 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 206.4 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 103.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 140.6 |
SrTiO3 (mp-4651) | <1 1 1> | <0 1 0> | 206.4 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 206.4 |
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 |
---|---|---|---|
Fe7(Ni3O8)2 (mp-850113) | 0.4956 | 0.837 | 3 |
Mg8V5O16 (mp-767145) | 0.4239 | 0.040 | 3 |
Li10Mn3F16 (mp-778351) | 0.4750 | 0.051 | 3 |
Ti4(Ni5O8)3 (mp-767548) | 0.5303 | 0.000 | 3 |
Li3Fe10O7F9 (mp-764475) | 0.3970 | 0.086 | 4 |
Li11V12(CoO8)4 (mp-766109) | 0.3097 | 0.141 | 4 |
Li2Fe2OF4 (mp-764564) | 0.5492 | 0.082 | 4 |
Li11Ti12(NiO8)4 (mp-765649) | 0.2648 | 0.086 | 4 |
Ca51W12N56O3 (mp-578630) | 0.6463 | 0.000 | 4 |
V25O32 (mp-705630) | 0.6168 | 0.071 | 2 |
Ni15O16 (mp-691155) | 0.7023 | 0.100 | 2 |
Ni15O16 (mp-33255) | 0.7082 | 0.100 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv O |
Final Energy/Atom-7.1128 eV |
Corrected Energy-461.6559 eV
Uncorrected energy = -419.6559 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-1.668 eV/atom x 12.0 atoms) = -20.0160 eV
Corrected energy = -461.6559 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)