Final Magnetic Moment10.955 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-1.959 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density4.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4Ti5O12 + LiCuO2 + Fe2O3 + TiO2 + 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 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%)
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 283.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 250.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 304.0 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 115.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 340.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 257.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 196.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 113.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 340.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 243.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 113.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 170.2 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 115.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 283.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 121.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 283.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 196.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 196.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 170.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 121.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 121.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 304.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 60.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 257.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 294.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 304.0 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 250.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 283.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 243.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 226.9 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 196.0 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 230.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 226.9 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 294.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 226.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 182.4 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 294.1 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 250.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 121.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 182.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 60.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 283.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 83.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 340.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 304.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 182.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 182.4 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 283.6 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 113.2 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 115.3 |
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 |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.1779 | 0.666 | 3 |
LiCr2O4 (mp-771523) | 0.2578 | 0.088 | 3 |
Co7(SbO6)2 (mp-705595) | 0.2586 | 0.000 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2590 | 0.228 | 3 |
Zn7(SbO6)2 (mp-675797) | 0.2428 | 0.009 | 3 |
Li4V5Fe3O16 (mp-776768) | 0.1687 | 0.053 | 4 |
Li4Cr3Co5O16 (mp-770878) | 0.1762 | 0.095 | 4 |
Li4Mn5Cu3O16 (mp-761365) | 0.1611 | 0.058 | 4 |
Li4Mn5Ni3O16 (mp-769859) | 0.1302 | 0.060 | 4 |
Li4Fe5Cu3O16 (mp-771929) | 0.1433 | 0.069 | 4 |
Si3N4 (mp-641539) | 0.3796 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3820 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.3451 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.3330 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3825 | 0.060 | 2 |
Li4Ti2Fe3Ni3O16 (mp-767786) | 0.1261 | 0.238 | 5 |
Li4Ti2Fe3Co3O16 (mp-762763) | 0.1233 | 0.087 | 5 |
Li4Cr3Fe3(WO8)2 (mp-764089) | 0.1293 | 1.058 | 5 |
Li4Ti3Mn3(FeO8)2 (mp-770508) | 0.1289 | 0.047 | 5 |
Li4Ti2Mn3Fe3O16 (mp-770495) | 0.1294 | 0.039 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6905 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6768 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6828 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6865 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6853 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Fe_pv Cu_pv O |
Final Energy/Atom-6.2753 eV |
Corrected Energy-195.1442 eV
-195.1442 eV = -175.7086 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.1990 eV (MP Advanced 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)