Final Magnetic Moment14.000 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-2.258 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density3.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2TiO3 + 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) | <1 0 1> | <0 0 1> | 216.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 216.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 216.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 216.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 216.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 278.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 216.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 185.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 247.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 340.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 278.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 216.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 278.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 247.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 216.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 278.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 247.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 154.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 278.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 31.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 123.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 216.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 278.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 154.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 216.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 340.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 278.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 340.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 340.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 93.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 278.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 216.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 247.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 93.0 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 123.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 278.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 216.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 340.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 123.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 31.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 340.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 93.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 216.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 216.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 154.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 152.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 154.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 216.9 |
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 |
---|---|---|---|
CaGd2O4 (mp-752679) | 0.0666 | 0.055 | 3 |
Ga2NiO4 (mp-770098) | 0.0650 | 0.546 | 3 |
Cr2NiO4 (mp-566016) | 0.0665 | 0.044 | 3 |
CaSm2O4 (mp-754240) | 0.0644 | 0.076 | 3 |
Ti2MnO4 (mp-566588) | 0.0682 | 0.073 | 3 |
Li2V3WO8 (mp-771496) | 0.0586 | 0.001 | 4 |
Li2MnV3O8 (mp-774093) | 0.0488 | 0.069 | 4 |
Li2NbFe3O8 (mp-776115) | 0.0616 | 0.047 | 4 |
Li2Fe3CuO8 (mp-772689) | 0.0454 | 0.046 | 4 |
Li2V3CoO8 (mp-765546) | 0.0282 | 0.223 | 4 |
Hf3N4 (mp-755988) | 0.1695 | 0.016 | 2 |
In3S4 (mp-556597) | 0.1063 | 0.042 | 2 |
Co3O4 (mp-18748) | 0.1410 | 0.046 | 2 |
Sn3N4 (mp-16031) | 0.1241 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.1564 | 0.109 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.3891 | 0.897 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.3939 | 0.078 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3573 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3603 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.3876 | 0.035 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Fe_pv O |
Final Energy/Atom-6.7500 eV |
Corrected Energy-106.7642 eV
Uncorrected energy = -94.5002 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-2.256 eV/atom x 3.0 atoms) = -6.7680 eV
Corrected energy = -106.7642 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)