Final Magnetic Moment1.001 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-1.070 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinFdd2 [43] |
HallF 2 2d |
Point Groupmm2 |
Crystal Systemorthorhombic |
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 |
---|---|---|---|
Nd10US16 (mp-685926) | 0.4077 | 0.028 | 3 |
Tb14(PbSe8)3 (mp-676110) | 0.3859 | 0.043 | 3 |
Dy14(PbS8)3 (mp-675822) | 0.3649 | 0.049 | 3 |
Ho14(PbS8)3 (mp-675425) | 0.3406 | 0.059 | 3 |
Tb6PbSe10 (mp-675130) | 0.4006 | 0.040 | 3 |
Lu2Se3 (mp-673650) | 0.2458 | 0.111 | 2 |
Lu2S3 (mp-32642) | 0.2260 | 0.063 | 2 |
Tm2S3 (mp-32933) | 0.2513 | 0.063 | 2 |
Ba3P2 (mp-32606) | 0.2375 | 0.000 | 2 |
Dy11S16 (mp-531574) | 0.2575 | 0.032 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv As |
Final Energy/Atom-4.0686 eV |
Corrected Energy-268.5283 eV
-268.5283 eV = -268.5283 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)