Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.809 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.065 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] |
|---|---|---|---|
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 149.9 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 149.9 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 149.9 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 149.9 |
| GaP (mp-2490) | <1 0 0> | <1 0 0> | 149.9 |
| Si (mp-149) | <1 0 0> | <1 0 0> | 149.9 |
| Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 149.9 |
| CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 149.9 |
| ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 149.9 |
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.
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Th6Mg23 (mp-570442) | 0.6218 | 0.003 | 2 |
| Th6Mn23 (mp-31222) | 0.6949 | 0.050 | 2 |
| Er6Zn23 (mp-30615) | 0.5890 | 0.000 | 2 |
| Zr6Fe23 (mp-582924) | 0.6953 | 0.007 | 2 |
| Sr6Li23 (mp-2272) | 0.6893 | 0.002 | 2 |
| Mn6Ni16As7 (mp-21628) | 0.3208 | 0.000 | 3 |
| Na6Cd16Au7 (mp-982883) | 0.2879 | 0.000 | 3 |
| Ti6Al16Ni7 (mp-865235) | 0.1977 | 0.000 | 3 |
| Hf6Al16Rh7 (mp-983480) | 0.2677 | 0.000 | 3 |
| Hf6Al16Os7 (mp-973769) | 0.3139 | 0.007 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points36 |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Al Pt |
Final Energy/Atom-5.9720 eV |
Corrected Energy-173.1882 eV
-173.1882 eV = -173.1882 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)