Final Magnetic Moment1.834 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom0.048 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density6.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn + Y |
Band Gap0.009 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 |
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%)
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| 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.
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Y6Fe23 (mp-30641) | 0.1782 | 0.004 | 2 |
| Er6Zn23 (mp-30615) | 0.2161 | 0.000 | 2 |
| Ho6Mn23 (mp-669648) | 0.0983 | 0.031 | 2 |
| Ho6Fe23 (mp-2759) | 0.2158 | 0.014 | 2 |
| Sr6Li23 (mp-2272) | 0.0900 | 0.002 | 2 |
| Tm6Al7Cu16 (mp-980195) | 0.2660 | 0.000 | 3 |
| La6Mg22Al (mp-640898) | 0.2694 | 0.058 | 3 |
| Hf6Fe16Si7 (mp-640158) | 0.2076 | 0.000 | 3 |
| Zr6Co16Si7 (mp-672680) | 0.2719 | 0.000 | 3 |
| Zr6Co16Ge7 (mp-672654) | 0.2624 | 0.003 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Y_sv |
Final Energy/Atom-8.5546 eV |
Corrected Energy-248.0841 eV
-248.0841 eV = -248.0841 eV (uncorrected energy)
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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)