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 / Atom0.131 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.208 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. |
Density2.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2Si + Si |
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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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 |
---|---|---|---|
Ag3SI (mp-676121) | 0.6684 | 0.063 | 3 |
Na2Al2As3 (mp-17473) | 0.6646 | 0.000 | 3 |
Na2Al2Sb3 (mp-30039) | 0.6815 | 0.000 | 3 |
Na5InS4 (mp-29376) | 0.6935 | 0.000 | 3 |
Na2In2Sb3 (mp-541692) | 0.6266 | 0.010 | 3 |
SrLi4NiO4 (mp-778288) | 0.6858 | 0.263 | 4 |
Li8VO5F (mp-765837) | 0.7308 | 0.049 | 4 |
Na2Li3GaO4 (mp-540945) | 0.7263 | 0.000 | 4 |
Sr2Li3NbN4 (mp-541568) | 0.6931 | 0.000 | 4 |
Sr2Li3TaN4 (mp-541569) | 0.6951 | 0.000 | 4 |
MgSi2 (mp-1073316) | 0.5762 | 0.221 | 2 |
Mg3Si4 (mp-1074934) | 0.5183 | 0.198 | 2 |
Mg5Si9 (mp-1075658) | 0.5737 | 0.198 | 2 |
Mg5Si9 (mp-1075724) | 0.5269 | 0.253 | 2 |
Mg5Si9 (mp-1075741) | 0.6127 | 0.201 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Si |
Final Energy/Atom-4.0171 eV |
Corrected Energy-95.2748 eV
Uncorrected energy = -96.4108 eV
Composition-based energy adjustment (0.071 eV/atom x 16.0 atoms) = 1.1360 eV
Corrected energy = -95.2748 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)