Final Magnetic Moment35.298 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 / Atom0.096 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.098 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. |
Density6.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYMn12 + Y |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 145.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 145.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 145.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 145.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 145.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 145.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 145.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 145.6 |
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 |
---|---|---|---|
Tm6Al7Cu16 (mp-980195) | 0.4058 | 0.000 | 3 |
Ta6Fe16Si7 (mp-542996) | 0.3939 | 0.000 | 3 |
Hf6Fe16Si7 (mp-640158) | 0.2187 | 0.000 | 3 |
Ta6Be15Cu8 (mp-30439) | 0.4089 | 0.000 | 3 |
Nb6Fe16Si7 (mp-542995) | 0.3836 | 0.000 | 3 |
Y6Fe23 (mp-30641) | 0.2224 | 0.006 | 2 |
Ho6Mn23 (mp-669648) | 0.1007 | 0.016 | 2 |
Er6Fe23 (mp-2162) | 0.2751 | 0.139 | 2 |
Sr6Li23 (mp-2272) | 0.1003 | 0.005 | 2 |
Ho6Fe23 (mp-2759) | 0.2645 | 0.010 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Mn_pv |
Final Energy/Atom-8.5079 eV |
Corrected Energy-246.7283 eV
-246.7283 eV = -246.7283 eV (uncorrected energy)
|
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)