Final Magnetic Moment4.159 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-2.342 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.216 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. |
Density3.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4Ti5O12 + Li8Mn13Fe3O32 + Li2Ti3MnO8 + Fe2O3 + Li2TiO3 |
Band Gap0.649 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 283.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 170.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 245.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 283.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 306.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 170.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 340.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 226.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 183.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 56.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 170.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 245.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 245.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 283.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 170.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 170.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 306.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 283.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 170.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 122.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 61.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 245.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 183.8 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 306.4 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 255.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 283.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 245.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 226.8 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 283.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 56.7 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 170.0 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 340.2 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 245.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 245.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 226.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 183.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 245.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 283.5 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 183.8 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 183.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 226.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 170.1 |
Au (mp-81) | <1 1 1> | <0 0 1> | 61.3 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 183.8 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 0> | 114.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 261.7 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 183.8 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 283.5 |
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 |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.1625 | 0.666 | 3 |
LiCr2O4 (mp-771523) | 0.2450 | 0.088 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2153 | 0.228 | 3 |
Li(NiO2)2 (mp-771429) | 0.2619 | 0.063 | 3 |
LiTi2O4 (mp-776170) | 0.2393 | 0.042 | 3 |
Li4Cr3Co5O16 (mp-770878) | 0.1228 | 0.095 | 4 |
Li4Mn5Cr3O16 (mp-772402) | 0.1422 | 0.054 | 4 |
Li4Mn5Cu3O16 (mp-761365) | 0.1425 | 0.058 | 4 |
Li4Fe5Co3O16 (mp-773387) | 0.1448 | 0.072 | 4 |
Li4Mn5Ni3O16 (mp-769859) | 0.1374 | 0.060 | 4 |
Si3N4 (mp-641539) | 0.3507 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3476 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.3687 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.3359 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3972 | 0.060 | 2 |
Li4Cr3Co2Sn3O16 (mp-775520) | 0.1395 | 0.250 | 5 |
Li4Ti3V2Cr3O16 (mp-780134) | 0.1402 | 0.030 | 5 |
Li4Mn2V3Cr3O16 (mp-773971) | 0.1407 | 0.075 | 5 |
Li4Ti3Mn2Co3O16 (mp-763307) | 0.1324 | 0.143 | 5 |
Li4Ti3Mn2Cr3O16 (mp-778223) | 0.1379 | 0.055 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7036 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6917 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6974 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7011 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7021 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv Fe_pv O |
Final Energy/Atom-7.0360 eV |
Corrected Energy-219.8054 eV
-219.8054 eV = -197.0080 eV (uncorrected energy) - 11.5607 eV (MP Advanced Correction) - 11.2366 eV (MP Anion Correction)
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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)