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 / Atom0.098 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.198 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. |
Density2.31 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 |
---|---|---|---|
V6Cu5Te12 (mp-695001) | 0.5554 | 0.408 | 3 |
Na(LiSi2)3 (mp-28612) | 0.6067 | 0.000 | 3 |
K3In2As3 (mp-583615) | 0.5762 | 0.000 | 3 |
SmCoSb3 (mp-569163) | 0.6186 | 0.013 | 3 |
Yb2CdSb2 (mp-569106) | 0.6169 | 0.000 | 3 |
BaYbCdSb2 (mp-865143) | 0.7081 | 0.000 | 4 |
Rb2CeCu3Te5 (mp-581778) | 0.6303 | 0.093 | 4 |
K3Nb2CuSe12 (mp-6168) | 0.6856 | 0.000 | 4 |
Nb2Tl3CuSe12 (mp-570757) | 0.5864 | 0.000 | 4 |
KSr2Cd2Sb3 (mp-866639) | 0.6040 | 0.000 | 4 |
MgSi2 (mp-1073316) | 0.4581 | 0.221 | 2 |
MgSi2 (mp-1073623) | 0.4581 | 0.192 | 2 |
Mg3Si4 (mp-1075015) | 0.3792 | 0.204 | 2 |
Mg5Si9 (mp-1075600) | 0.4706 | 0.227 | 2 |
Mg5Si9 (mp-1075742) | 0.4372 | 0.286 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Si |
Final Energy/Atom-3.6850 eV |
Corrected Energy-51.0224 eV
Uncorrected energy = -51.5904 eV
Composition-based energy adjustment (0.071 eV/atom x 8.0 atoms) = 0.5680 eV
Corrected energy = -51.0224 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)