Final Magnetic Moment0.008 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-0.412 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density6.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg149Bi + Mg3Bi2 + SmBi |
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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zr(CuP)2 (mp-8219) | 0.2069 | 0.000 | 3 |
Sm(MgSb)2 (mp-1068052) | 0.1511 | 0.027 | 3 |
U(CuAs)2 (mp-1069723) | 0.2250 | 0.114 | 3 |
Eu(ZnSb)2 (mp-1069042) | 0.2685 | 0.000 | 3 |
Li(NiS)2 (mp-755570) | 0.2297 | 0.072 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.4570 | 0.040 | 4 |
LiFeCuS2 (mp-755288) | 0.4861 | 0.124 | 4 |
U2N3 (mp-990378) | 0.1166 | 0.013 | 2 |
La2O3 (mp-1968) | 0.1269 | 0.024 | 2 |
U2N3 (mp-973) | 0.1261 | 0.013 | 2 |
Ac2O3 (mp-11107) | 0.0935 | 0.000 | 2 |
Th2N3 (mp-1940) | 0.1248 | 0.118 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Mg_pv Bi |
Final Energy/Atom-3.5514 eV |
Corrected Energy-17.7572 eV
-17.7572 eV = -17.7572 eV (uncorrected energy)
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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)