Final Magnetic Moment5.999 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-2.461 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.087 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. |
Density4.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2TiO3 + Li2Ti3CoO8 + SnO2 + CoO |
Band Gap1.664 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> | 240.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 326.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 326.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 267.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 300.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 130.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 260.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 123.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 104.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 209.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 260.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 260.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 240.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 209.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 300.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 209.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 326.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 209.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 65.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 326.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 326.0 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 195.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 260.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 300.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 326.0 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 209.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 240.4 |
Al (mp-134) | <1 1 0> | <0 1 0> | 209.5 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 267.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 326.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 240.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 326.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 180.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 130.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 65.2 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 130.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 195.6 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 209.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 195.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 260.8 |
C (mp-66) | <1 1 0> | <1 0 0> | 180.3 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 130.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 180.3 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 178.3 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 178.3 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 260.8 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 326.0 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 260.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 195.6 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.1762 | 0.665 | 3 |
Ca(AgO2)2 (mvc-5243) | 0.2258 | 0.235 | 3 |
Ca(WO2)2 (mvc-6346) | 0.2403 | 0.665 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2120 | 0.228 | 3 |
Ca(AgO2)2 (mvc-4859) | 0.2290 | 0.228 | 3 |
Li4Mn3Fe5O16 (mp-772388) | 0.1362 | 0.048 | 4 |
Li4Fe5Co3O16 (mp-773387) | 0.1533 | 0.072 | 4 |
Li4Mn3Sn5O16 (mp-773180) | 0.1508 | 0.005 | 4 |
Li4Fe5Sn3O16 (mp-769745) | 0.1453 | 0.073 | 4 |
Li4Mn5Sn3O16 (mp-771907) | 0.1340 | 0.057 | 4 |
Si3N4 (mp-641539) | 0.3198 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3244 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.3476 | 0.075 | 2 |
Cr3N4 (mp-1014358) | 0.2986 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.3270 | 0.060 | 2 |
Li4Ti3Ni2Sn3O16 (mp-767702) | 0.1072 | 0.109 | 5 |
Li4Cr3Ni2Sn3O16 (mp-775694) | 0.1334 | 0.081 | 5 |
Li4Fe3Co3(NiO8)2 (mp-764308) | 0.1313 | 0.053 | 5 |
Li4Ti3V2Sn3O16 (mp-777421) | 0.1063 | 0.099 | 5 |
Li4Ti3Fe2Sn3O16 (mp-778363) | 0.0804 | 0.067 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6846 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6719 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6763 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6811 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6831 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Co Sn_d O |
Final Energy/Atom-6.8074 eV |
Corrected Energy-204.8754 eV
Uncorrected energy = -190.6074 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Corrected energy = -204.8754 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)