Final Magnetic Moment5.492 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.010 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. |
Density12.30 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 MauguinP4/mbm [127] |
Hall-P 4 2ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
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Crossing TypeLine
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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%)
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 |
---|---|---|---|
Fe(BW)2 (mp-613327) | 0.1257 | 0.098 | 3 |
La2InGe2 (mp-21288) | 0.1336 | 0.000 | 3 |
Pr2InGe2 (mp-20715) | 0.1533 | 0.000 | 3 |
Nd2InGe2 (mp-20575) | 0.1491 | 0.000 | 3 |
Li(NdSi)2 (mp-1091362) | 0.1243 | 0.014 | 3 |
Pr3Si2 (mp-1079937) | 0.3094 | 0.000 | 2 |
La3Si2 (mp-10162) | 0.3127 | 0.005 | 2 |
U3Si2 (mp-21346) | 0.2350 | 0.151 | 2 |
Np3Si2 (mp-1079895) | 0.1733 | 0.438 | 2 |
Ce3Si2 (mp-1079007) | 0.1828 | 0.001 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu Si |
Final Energy/Atom-11.0500 eV |
Corrected Energy-110.2158 eV
Uncorrected energy = -110.4998 eV
Composition-based energy adjustment (0.071 eV/atom x 4.0 atoms) = 0.2840 eV
Corrected energy = -110.2158 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)