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 / Atom0.142 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.225 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 |
---|---|---|---|
K3Nd3I10 (mp-676864) | 0.6488 | 0.075 | 3 |
KPb2Cl5 (mp-674993) | 0.6667 | 0.013 | 3 |
LiYb8Ge13 (mp-680614) | 0.6251 | 0.325 | 3 |
Sm3(Sb7Te12)2 (mp-675760) | 0.6595 | 0.124 | 3 |
Li3FeS3 (mp-768214) | 0.6663 | 0.227 | 3 |
SrLi4NiO4 (mp-778288) | 0.6980 | 0.263 | 4 |
Li7Fe(O2F)2 (mp-853205) | 0.7207 | 0.112 | 4 |
Rb3Ta2AgSe12 (mp-569378) | 0.6881 | 0.000 | 4 |
K3Nb2CuSe12 (mp-6168) | 0.7090 | 0.000 | 4 |
Nb2Tl3CuSe12 (mp-570757) | 0.6192 | 0.000 | 4 |
Mg5Si9 (mp-1075627) | 0.3750 | 0.193 | 2 |
Mg5Si9 (mp-1075674) | 0.4373 | 0.198 | 2 |
Mg5Si9 (mp-1075664) | 0.4323 | 0.219 | 2 |
Mg5Si9 (mp-1075715) | 0.4702 | 0.226 | 2 |
Mg5Si9 (mp-1075649) | 0.4290 | 0.220 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Si |
Final Energy/Atom-3.9148 eV |
Corrected Energy-108.3367 eV
Uncorrected energy = -109.6147 eV
Composition-based energy adjustment (0.071 eV/atom x 18.0 atoms) = 1.2780 eV
Corrected energy = -108.3367 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)