Final Magnetic Moment0.002 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-0.070 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density4.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2Cd |
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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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 |
---|---|---|---|
Zn2CuAu (mp-12759) | 0.0995 | 0.000 | 3 |
TiCuNi2 (mp-1079193) | 0.1001 | 0.021 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2944 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1383 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3559 | 0.193 | 4 |
VPt (mp-1017531) | 0.0759 | 0.000 | 2 |
NbPt (mp-999376) | 0.0668 | 0.000 | 2 |
YMg2 (mp-1094404) | 0.0800 | 0.095 | 2 |
Mg2Zn (mp-1094468) | 0.0917 | 0.061 | 2 |
LiMg2 (mp-1094570) | 0.0723 | 0.030 | 2 |
Rb (mp-975204) | 0.1696 | 0.012 | 1 |
K (mp-972981) | 0.1155 | 0.008 | 1 |
Y (mp-1059189) | 0.1219 | 0.004 | 1 |
Tm (mp-143) | 0.1723 | 0.004 | 1 |
Pr (mp-1009594) | 0.1585 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Cd |
Final Energy/Atom-1.4449 eV |
Corrected Energy-8.6693 eV
-8.6693 eV = -8.6693 eV (uncorrected energy)
|
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)