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 / Atom0.493 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.562 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. |
Density1.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrMg2 + Sr |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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 |
---|---|---|---|
InAgS2 (mp-676113) | 0.0821 | 0.208 | 3 |
Li2CrO3 (mp-769794) | 0.7105 | 0.007 | 3 |
HfMgN2 (mp-1029834) | 0.2803 | 0.000 | 3 |
MgTiN2 (mp-1029702) | 0.4166 | 0.023 | 3 |
MgZrN2 (mp-1029536) | 0.2556 | 0.026 | 3 |
Li2AlFeO4 (mp-772430) | 0.6505 | 0.150 | 4 |
Li4Ti3VO8 (mp-763707) | 0.5452 | 0.102 | 4 |
LiAlNiO3 (mp-770087) | 0.7229 | 0.081 | 4 |
LiFe5O5F (mp-766142) | 0.3949 | 0.067 | 4 |
Li2MnOF2 (mp-767979) | 0.4135 | 0.083 | 4 |
CeMg (mp-1039581) | 0.0162 | 1.052 | 2 |
YbSe (mp-10648) | 0.0023 | 0.143 | 2 |
ScC (mp-999205) | 0.0297 | 0.579 | 2 |
Ba (mp-1008283) | 0.2169 | 0.728 | 1 |
Ba (mp-1061724) | 0.2031 | 0.728 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Mg_pv |
Final Energy/Atom-1.1519 eV |
Corrected Energy-4.6077 eV
-4.6077 eV = -4.6077 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)