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 / Atom0.169 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.253 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. |
Density2.25 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 |
---|---|---|---|
Li3FeS3 (mp-777742) | 0.5773 | 0.246 | 3 |
Na2Al2As3 (mp-17473) | 0.5136 | 0.000 | 3 |
Na2In2Sb3 (mp-541692) | 0.4702 | 0.010 | 3 |
Li3FeS3 (mp-768214) | 0.5091 | 0.227 | 3 |
Na2Ga2As3 (mp-15431) | 0.4965 | 0.000 | 3 |
SrLi4NiO4 (mp-778288) | 0.4848 | 0.263 | 4 |
BaLi4NiO4 (mp-776790) | 0.5345 | 0.105 | 4 |
Nb2Tl3CuSe12 (mp-570757) | 0.6036 | 0.000 | 4 |
Na8Li9(FeO4)4 (mp-771278) | 0.5911 | 0.034 | 4 |
LiCaAlN2 (mp-1020031) | 0.6012 | 0.000 | 4 |
MgSi2 (mp-1073316) | 0.4336 | 0.221 | 2 |
Mg5Si6 (mp-1075403) | 0.4706 | 0.201 | 2 |
Mg5Si9 (mp-1075658) | 0.4669 | 0.198 | 2 |
Mg5Si9 (mp-1075627) | 0.4603 | 0.193 | 2 |
Mg5Si9 (mp-1075741) | 0.4719 | 0.201 | 2 |
Si (mp-676011) | 0.7330 | 0.445 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Si |
Final Energy/Atom-3.8873 eV |
Corrected Energy-107.5675 eV
Uncorrected energy = -108.8455 eV
Composition-based energy adjustment (0.071 eV/atom x 18.0 atoms) = 1.2780 eV
Corrected energy = -107.5675 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)