Final Magnetic Moment0.045 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.808 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 Gap0.000 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*
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SubclassificationESFD†
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Crossing TypePoint
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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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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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 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
181 | 115 | 115 | 0 | 0 | 0 |
115 | 181 | 115 | 0 | 0 | 0 |
115 | 115 | 181 | 0 | 0 | 0 |
0 | 0 | 0 | 82 | 0 | 0 |
0 | 0 | 0 | 0 | 82 | 0 |
0 | 0 | 0 | 0 | 0 | 82 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.9 | -4.2 | -4.2 | 0 | 0 | 0 |
-4.2 | 10.9 | -4.2 | 0 | 0 | 0 |
-4.2 | -4.2 | 10.9 | 0 | 0 | 0 |
0 | 0 | 0 | 12.2 | 0 | 0 |
0 | 0 | 0 | 0 | 12.2 | 0 |
0 | 0 | 0 | 0 | 0 | 12.2 |
Shear Modulus GV62 GPa |
Bulk Modulus KV137 GPa |
Shear Modulus GR51 GPa |
Bulk Modulus KR137 GPa |
Shear Modulus GVRH57 GPa |
Bulk Modulus KVRH137 GPa |
Elastic Anisotropy1.05 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na6Cd16Au7 (mp-982883) | 0.4501 | 0.000 | 3 |
Hf6Al16Rh7 (mp-983480) | 0.3235 | 0.000 | 3 |
Mn6Ni16P7 (mp-22372) | 0.4196 | 0.003 | 3 |
Mn6Ni16As7 (mp-21628) | 0.3762 | 0.005 | 3 |
Ti6Al16Ni7 (mp-865235) | 0.2677 | 0.000 | 3 |
Yb6Fe23 (mp-669649) | 0.5965 | 0.074 | 2 |
Zr6Co23 (mp-30569) | 0.5975 | 0.000 | 2 |
Y6Fe23 (mp-30641) | 0.5960 | 0.006 | 2 |
Er6Fe23 (mp-2162) | 0.5962 | 0.139 | 2 |
Ho6Fe23 (mp-2759) | 0.5957 | 0.011 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Al Pt |
Final Energy/Atom-5.9734 eV |
Corrected Energy-173.2281 eV
-173.2281 eV = -173.2281 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)