Final Magnetic Moment0.000 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-0.465 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. |
Density3.91 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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 |
---|---|---|---|
SrIn2Ir (mp-20497) | 0.2679 | 0.000 | 3 |
LaMg2Pd (mp-12996) | 0.3283 | 0.000 | 3 |
BaIn2Pt (mp-21032) | 0.3506 | 0.000 | 3 |
BaIn2Ir (mp-22780) | 0.3230 | 0.000 | 3 |
BaCd2Pt (mp-1078435) | 0.2847 | 0.000 | 3 |
SmF3 (mp-7384) | 0.5617 | 0.000 | 2 |
YbF3 (mp-22072) | 0.5455 | 0.000 | 2 |
CsSn (mp-571056) | 0.5887 | 0.000 | 2 |
TbF3 (mp-11347) | 0.5852 | 0.000 | 2 |
EuF3 (mp-19908) | 0.5665 | 0.206 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Mg_pv Pd |
Final Energy/Atom-2.9797 eV |
Corrected Energy-23.8375 eV
Uncorrected energy = -23.8375 eV
Corrected energy = -23.8375 eV
|
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)