Final Magnetic Moment22.994 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-1.839 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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. |
Density3.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4Mn5O12 + Fe2O3 + MnO2 + O2 |
Band Gap0.110 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 326.5 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 213.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 178.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 89.0 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 134.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 234.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 296.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 -1> | 204.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 267.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 237.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 44.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 224.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 207.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 324.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 314.2 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 160.3 |
KCl (mp-23193) | <1 1 0> | <1 -1 -1> | 224.2 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 134.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 160.3 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 -1> | 224.2 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 134.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 356.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 213.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 326.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 278.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 278.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 320.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 278.7 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 118.8 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 216.0 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 224.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 159.2 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 224.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 267.1 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 134.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 267.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 237.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 160.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 118.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 321.3 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 205.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 296.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 207.8 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 199.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 178.1 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 118.8 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 89.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 234.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 159.2 |
Te2W (mp-22693) | <0 1 1> | <1 -1 -1> | 299.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMn3O6 (mp-762411) | 0.2085 | 0.028 | 3 |
Li3Fe5O12 (mp-762739) | 0.2321 | 0.145 | 3 |
Li(FeO2)3 (mp-763849) | 0.2144 | 0.117 | 3 |
Li(CoO2)3 (mp-763697) | 0.1900 | 0.006 | 3 |
Li(FeO2)3 (mp-763682) | 0.2224 | 0.137 | 3 |
Li2Mn3Cr3O12 (mp-850956) | 0.1417 | 0.075 | 4 |
Li2Ti3V3O12 (mp-763640) | 0.1459 | 0.091 | 4 |
LiAl2FeO6 (mp-770071) | 0.1697 | 0.131 | 4 |
LiV2CrO6 (mp-849360) | 0.1856 | 0.107 | 4 |
ScNi2SbO6 (mp-1078244) | 0.3699 | 0.000 | 4 |
Al2O3 (mp-755175) | 0.2691 | 0.072 | 2 |
Cr2O3 (mp-776999) | 0.4337 | 0.062 | 2 |
Ti2O3 (mp-776655) | 0.4229 | 0.079 | 2 |
Al2O3 (mp-754624) | 0.2741 | 0.065 | 2 |
Sc2O3 (mp-754455) | 0.3300 | 0.086 | 2 |
Li4Fe3Co2Sn3O16 (mp-775387) | 0.7098 | 0.262 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.5648 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.6650 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6236 | 0.056 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.6985 | 0.104 | 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-6.5596 eV |
Corrected Energy-152.8612 eV
-152.8612 eV = -131.1922 eV (uncorrected energy) - 13.2416 eV (MP Advanced Correction) - 8.4275 eV (MP Anion Correction)
|
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)