Final Magnetic Moment0.003 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 / Atom0.182 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.280 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. |
Density2.49 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 |
---|---|---|---|
Sc3(Ga3Fe)2 (mp-30701) | 0.7062 | 0.045 | 3 |
Sc3(MnGa3)2 (mp-30652) | 0.6830 | 0.055 | 3 |
Ta6Te3S (mp-676291) | 0.7125 | 0.000 | 3 |
Na6TlSb4 (mp-542387) | 0.7252 | 0.049 | 3 |
DyInCo2 (mp-1095190) | 0.7475 | 0.046 | 3 |
Ag2Hg3 (mp-770023) | 0.5776 | 0.082 | 2 |
Mg6Si5 (mp-1073877) | 0.5186 | 0.249 | 2 |
Mg4Si3 (mp-1074413) | 0.5154 | 0.252 | 2 |
Mg7Si4 (mp-1074815) | 0.5448 | 0.294 | 2 |
Mg3Si4 (mp-1075111) | 0.4171 | 0.256 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Si |
Final Energy/Atom-3.6036 eV |
Corrected Energy-50.4505 eV
-50.4505 eV = -50.4505 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)