Final Magnetic Moment0.015 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-0.934 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.673 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. |
Density5.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaS + Fe |
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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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 |
---|---|---|---|
ScClO (mp-989195) | 0.1720 | 0.072 | 3 |
SbBrO (mp-989189) | 0.1797 | 0.034 | 3 |
CaHI (mp-24204) | 0.1496 | 0.000 | 3 |
UBrN (mp-27762) | 0.1473 | 0.000 | 3 |
BiIO (mp-22987) | 0.1296 | 0.000 | 3 |
LaFePO (mp-542977) | 0.4780 | 0.271 | 4 |
LaCuSeO (mp-552488) | 0.4779 | 0.000 | 4 |
EuCuSeO (mp-510596) | 0.4747 | 0.000 | 4 |
NdMnPO (mp-25011) | 0.4774 | 0.189 | 4 |
LaZnAsO (mp-549589) | 0.4821 | 0.000 | 4 |
SnO (mp-545820) | 0.6136 | 0.001 | 2 |
SnO (mp-2097) | 0.6310 | 0.000 | 2 |
FeS (mp-505531) | 0.6106 | 0.000 | 2 |
PbO (mp-19921) | 0.6500 | 0.001 | 2 |
TiSe (mp-13152) | 0.6339 | 0.298 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.5973 | 0.977 | 5 |
SrNd7Fe8(AsO)8 (mp-705458) | 0.5654 | 0.210 | 5 |
NaSr7Cu8(SF)8 (mp-603276) | 0.5345 | 0.007 | 5 |
Sm6Fe6As6O5F (mp-697821) | 0.6406 | 1.064 | 5 |
SrNd5Fe6(AsO)6 (mp-694989) | 0.5635 | 0.156 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Fe_pv S |
Final Energy/Atom-5.5548 eV |
Corrected Energy-34.6559 eV
-34.6559 eV = -33.3290 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
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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)