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 / Atom0.125 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.223 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. |
Density2.38 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 |
---|---|---|---|
KAg3Se2 (mp-9782) | 0.5350 | 0.000 | 3 |
Ce7(GePd2)2 (mp-683992) | 0.5656 | 0.201 | 3 |
Ce3(GeRh)2 (mp-21597) | 0.5333 | 0.000 | 3 |
KSm2Cl5 (mp-568044) | 0.5436 | 0.102 | 3 |
RbAg3Se2 (mp-10477) | 0.5822 | 0.000 | 3 |
K2BaCdSb2 (mp-863761) | 0.6189 | 0.000 | 4 |
K2SrCdSb2 (mp-863758) | 0.5764 | 0.000 | 4 |
KSr2Cd2Sb3 (mp-866639) | 0.6081 | 0.000 | 4 |
Mg3Si4 (mp-1075168) | 0.3839 | 0.219 | 2 |
Mg3Si4 (mp-1075269) | 0.4269 | 0.203 | 2 |
Mg3Si4 (mp-1075397) | 0.3994 | 0.335 | 2 |
Mg6Si5 (mp-1073934) | 0.4495 | 0.199 | 2 |
Mg3Si4 (mp-1075184) | 0.4619 | 0.202 | 2 |
Rb (mp-640416) | 0.6798 | 0.057 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Si |
Final Energy/Atom-3.6610 eV |
Corrected Energy-51.2537 eV
-51.2537 eV = -51.2537 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)