Final Magnetic Moment0.001 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 / Atom0.085 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.215 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 [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 |
---|---|---|---|
Ce7(GePd2)2 (mp-683992) | 0.4854 | 0.201 | 3 |
La2PbF8 (mp-676816) | 0.4851 | 0.030 | 3 |
SrLa5F17 (mp-675492) | 0.5355 | 0.023 | 3 |
Cs5(KPb6)3 (mp-581775) | 0.4515 | 0.006 | 3 |
Mg3Ga7Co2 (mp-571626) | 0.5532 | 0.000 | 3 |
Mg4Si3 (mp-1074429) | 0.4124 | 0.211 | 2 |
Mg4Si3 (mp-1074546) | 0.3879 | 0.205 | 2 |
Mg7Si4 (mp-1074788) | 0.4014 | 0.169 | 2 |
Mg3Si4 (mp-1074932) | 0.3960 | 0.196 | 2 |
Mg3Si4 (mp-1075012) | 0.4033 | 0.188 | 2 |
Rb (mp-640416) | 0.6105 | 0.057 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Si |
Final Energy/Atom-3.1548 eV |
Corrected Energy-88.3346 eV
-88.3346 eV = -88.3346 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)