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 / Atom0.056 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.172 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. |
Density2.24 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 [2] |
Hall-P 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 |
---|---|---|---|
Ba(NaSi2)2 (mp-752573) | 0.5442 | 0.000 | 3 |
BaYbSn3 (mp-571479) | 0.5072 | 0.000 | 3 |
BaCaSn3 (mp-583645) | 0.5007 | 0.000 | 3 |
HfNbP (mp-22637) | 0.5593 | 0.000 | 3 |
ZrNbP (mp-4500) | 0.5624 | 0.000 | 3 |
K2SrCdSb2 (mp-863758) | 0.7442 | 0.000 | 4 |
KSr2Cd2Sb3 (mp-866639) | 0.5898 | 0.000 | 4 |
MgSi2 (mp-1073484) | 0.4080 | 0.258 | 2 |
MgSi (mp-1073735) | 0.4154 | 0.203 | 2 |
Mg4Si3 (mp-1074611) | 0.4353 | 0.199 | 2 |
Mg3Si4 (mp-1075302) | 0.3771 | 0.252 | 2 |
Mg3Si2 (mp-1075790) | 0.4389 | 0.137 | 2 |
Rb (mp-640416) | 0.5200 | 0.057 | 1 |
U (mp-1077335) | 0.7430 | 0.282 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Si |
Final Energy/Atom-3.4546 eV |
Corrected Energy-41.4553 eV
-41.4553 eV = -41.4553 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)