Final Magnetic Moment0.186 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 / Atom0.275 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.438 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. |
Density13.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNpSi2 + Np |
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*
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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%)
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 |
---|---|---|---|
Yb2InCu2 (mp-21500) | 0.2642 | 0.008 | 3 |
Mn(BW)2 (mp-19789) | 0.2240 | 0.000 | 3 |
Fe(BMo)2 (mp-1078299) | 0.2498 | 0.031 | 3 |
Ta2CrB2 (mp-1080757) | 0.2129 | 0.000 | 3 |
Mn(BMo)2 (mp-1092278) | 0.2233 | 0.009 | 3 |
Th3Si2 (mp-1079146) | 0.2288 | 0.000 | 2 |
Th3Ga2 (mp-30670) | 0.2760 | 0.021 | 2 |
U3Si2 (mp-21346) | 0.0803 | 0.151 | 2 |
Pu3Si2 (mp-1080146) | 0.1733 | 0.000 | 2 |
Ce3Si2 (mp-1079007) | 0.1801 | 0.001 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Np Si |
Final Energy/Atom-9.6633 eV |
Corrected Energy-96.3488 eV
Uncorrected energy = -96.6328 eV
Composition-based energy adjustment (0.071 eV/atom x 4.0 atoms) = 0.2840 eV
Corrected energy = -96.3488 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)