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 / Atom-0.016 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.117 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. |
Density2.10 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 |
---|---|---|---|
Yb7Mg3Ge8 (mp-685798) | 0.5610 | 0.256 | 3 |
K2SmF5 (mp-17434) | 0.6400 | 0.000 | 3 |
Ca2CdSb2 (mp-569267) | 0.6180 | 0.000 | 3 |
Ba2LaI7 (mp-772158) | 0.6470 | 0.054 | 3 |
KPb2Cl5 (mp-674993) | 0.6260 | 0.013 | 3 |
Li3NbOF6 (mp-769384) | 0.7416 | 0.046 | 4 |
Li3VOF6 (mp-765240) | 0.7416 | 0.072 | 4 |
Gd2S3 (mp-669509) | 0.5386 | 0.004 | 2 |
Zr3As2 (mp-972228) | 0.5674 | 0.000 | 2 |
Hf3P2 (mp-20672) | 0.5870 | 0.000 | 2 |
Mg4Si3 (mp-1074455) | 0.5609 | 0.185 | 2 |
Mg3Si4 (mp-1075100) | 0.5565 | 0.201 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Si |
Final Energy/Atom-3.2532 eV |
Corrected Energy-45.1184 eV
Uncorrected energy = -45.5444 eV
Composition-based energy adjustment (0.071 eV/atom x 6.0 atoms) = 0.4260 eV
Corrected energy = -45.1184 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)