Final Magnetic Moment16.986 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-1.865 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. |
Density4.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2MnO3 + Fe2O3 + O2 |
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 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%)
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> | 347.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 318.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 231.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 165.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 143.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 143.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 202.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 231.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 260.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 318.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 202.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 347.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 247.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 165.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 202.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 165.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 143.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 144.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 202.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 347.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 318.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 116.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 260.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 202.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 247.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 87.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 29.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 87.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 116.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 87.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 202.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 260.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 202.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 202.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 116.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 144.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 116.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 29.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 260.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 202.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 231.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 165.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 202.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 202.9 |
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 |
---|---|---|---|
YTi2O4 (mvc-11527) | 0.0454 | 0.248 | 3 |
MgAl2O4 (mp-3536) | 0.0430 | 0.000 | 3 |
LiMn2O4 (mp-25015) | 0.0453 | 0.047 | 3 |
YTi2O4 (mvc-15302) | 0.0424 | 0.248 | 3 |
CaIn2O4 (mp-22766) | 0.0414 | 0.000 | 3 |
Li2Cr3FeO8 (mp-774415) | 0.0744 | 0.605 | 4 |
Li2CoNi3O8 (mp-761777) | 0.0559 | 0.016 | 4 |
Li2MnCo3O8 (mp-761737) | 0.0717 | 0.028 | 4 |
LiCoNiO4 (mp-776511) | 0.0356 | 0.149 | 4 |
Li2Co3NiO8 (mp-761738) | 0.0466 | 0.221 | 4 |
Co3O4 (mp-559191) | 0.1116 | 0.046 | 2 |
In3S4 (mp-556597) | 0.1937 | 0.042 | 2 |
Co3O4 (mp-18748) | 0.0454 | 0.046 | 2 |
Sn3N4 (mp-16031) | 0.2150 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.2506 | 0.109 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.4193 | 0.897 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.4270 | 0.078 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3931 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3985 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.4249 | 0.035 | 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-6.3274 eV |
Corrected Energy-102.5152 eV
Uncorrected energy = -88.5832 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 = -102.5152 eV
|
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)