Final Magnetic Moment2.285 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-2.030 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density4.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeO2 + Li2MnO3 + Fe2O3 |
Band Gap1.616 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 [166] |
Hall-R 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] |
---|---|---|---|
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 91.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 367.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 275.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 245.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 367.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 275.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 336.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 91.9 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 122.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 91.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 151.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 30.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 275.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 153.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 336.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 153.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 214.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 91.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 214.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 262.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 245.0 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 175.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 214.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 275.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 214.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 214.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 336.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 245.0 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 275.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 214.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 275.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 336.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 175.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 336.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 175.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 151.6 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 214.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 91.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 275.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 175.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 151.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 262.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 275.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 275.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 245.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 367.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 367.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 153.1 |
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 |
---|---|---|---|
Li3Ti4O8 (mp-752879) | 0.1795 | 0.045 | 3 |
Li3(CoO2)4 (mp-763750) | 0.1950 | 0.140 | 3 |
Li3Cr4O8 (mp-771288) | 0.1335 | 0.034 | 3 |
Li3(CoO2)4 (mvc-16807) | 0.1787 | 0.178 | 3 |
Li3(FeO2)4 (mp-769726) | 0.1325 | 0.034 | 3 |
Li3MnV3O8 (mp-773230) | 0.0467 | 0.061 | 4 |
Li3CrFe3O8 (mp-771210) | 0.0317 | 1.254 | 4 |
Li3MnV3O8 (mp-764279) | 0.0474 | 0.071 | 4 |
Li3MnCu3O8 (mp-780643) | 0.0495 | 0.072 | 4 |
Li3Cr3FeO8 (mp-863856) | 0.0551 | 0.597 | 4 |
Fe7O8 (mp-705548) | 0.2406 | 0.099 | 2 |
V8C7 (mp-542730) | 0.2162 | 0.007 | 2 |
Fe7O8 (mp-32939) | 0.2088 | 0.099 | 2 |
Fe7O8 (mp-715333) | 0.2259 | 0.064 | 2 |
Ni9O10 (mp-656884) | 0.2615 | 0.047 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.5581 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Fe_pv O |
Final Energy/Atom-6.3336 eV |
Corrected Energy-108.9354 eV
Uncorrected energy = -95.0034 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.668 eV/atom x 1.0 atoms) = -1.6680 eV
Composition-based energy adjustment (-2.256 eV/atom x 3.0 atoms) = -6.7680 eV
Corrected energy = -108.9354 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)