Final Magnetic Moment0.001 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-0.464 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. |
Density10.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.003 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 Classificationtrivial*
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SubclassificationLCEBR†
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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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 0> | 177.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 251.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 177.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 177.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 125.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 177.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 125.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 177.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 125.6 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 251.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 177.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 125.6 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 177.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 177.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 125.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 125.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 125.6 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | 177.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 251.3 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 251.3 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 251.3 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 125.6 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 177.7 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 125.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 125.6 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 177.7 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 125.6 |
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 |
---|---|---|---|
Tm6Al7Cu16 (mp-980195) | 0.2000 | 0.000 | 3 |
Hf6Co16Si7 (mp-672689) | 0.1927 | 0.000 | 3 |
Mg6Cu16Si7 (mp-21612) | 0.1974 | 0.000 | 3 |
Hf6Fe16Si7 (mp-640158) | 0.1852 | 0.000 | 3 |
Nb6Fe16Si7 (mp-542995) | 0.0359 | 0.000 | 3 |
Zr6Co23 (mp-30569) | 0.2976 | 0.000 | 2 |
Zr6Fe23 (mp-582924) | 0.1687 | 0.000 | 2 |
Sr6Mg23 (mp-30782) | 0.2242 | 0.000 | 2 |
Er6Fe23 (mp-2162) | 0.2787 | 0.139 | 2 |
Ho6Fe23 (mp-2759) | 0.2933 | 0.010 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Fe_pv Si |
Final Energy/Atom-8.8988 eV |
Corrected Energy-257.5691 eV
Uncorrected energy = -258.0661 eV
Composition-based energy adjustment (0.071 eV/atom x 7.0 atoms) = 0.4970 eV
Corrected energy = -257.5691 eV
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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)