Final Magnetic Moment0.004 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 / Atom1.137 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.137 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. |
Density3.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToS |
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 MauguinIm3m [229] |
Hall-I 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NpSnAu2 (mp-977411) | 0.0066 | 0.000 | 3 |
GdInPd2 (mp-624070) | 0.0095 | 0.020 | 3 |
LiGd2Ir (mp-862765) | 0.0100 | 0.000 | 3 |
TaMn2Ge (mp-863250) | 0.0083 | 0.010 | 3 |
MnGaNi2 (mp-1064170) | 0.0099 | 0.006 | 3 |
VFeCoGe (mp-1063914) | 0.0205 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.0205 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.0205 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.0205 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.0205 | 0.028 | 4 |
SrH3 (mp-978856) | 0.0139 | 0.347 | 2 |
Np3Be (mp-977325) | 0.0082 | 0.241 | 2 |
NaRe3 (mp-976943) | 0.0057 | 0.806 | 2 |
Re3F (mp-974458) | 0.0104 | 0.993 | 2 |
PrN (mp-1009640) | 0.0082 | 0.760 | 2 |
Cu (mp-998890) | 0.0205 | 0.037 | 1 |
Kr (mp-974400) | 0.0205 | 0.002 | 1 |
H2 (mp-632250) | 0.0205 | 0.000 | 1 |
Ge (mp-998883) | 0.0205 | 0.339 | 1 |
U (mp-108) | 0.0205 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: S |
Final Energy/Atom-2.9990 eV |
Corrected Energy-2.9990 eV
-2.9990 eV = -2.9990 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)