Final Magnetic Moment1.990 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-3.090 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density5.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrMoO3 + SrTiO3 |
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 MauguinI4/m [87] |
Hall-I 4 |
Point Group4/m |
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 |
---|---|---|---|
SrTiO3 (mp-4651) | 0.2049 | 0.000 | 3 |
CsPbBr3 (mp-1014168) | 0.2593 | 0.009 | 3 |
CaSiO3 (mp-3387) | 0.2214 | 0.241 | 3 |
BaZrO3 (mp-1019544) | 0.1830 | 0.000 | 3 |
LaAlO3 (mp-1080080) | 0.2300 | 0.001 | 3 |
SrTaNO2 (mp-754625) | 0.2327 | 0.018 | 4 |
Sr2FeMoO6 (mp-905403) | 0.1401 | 0.183 | 4 |
Rb2NaHoF6 (mp-15318) | 0.2566 | 0.000 | 4 |
Ba2HoTaO6 (mp-13000) | 0.2386 | 0.000 | 4 |
Sr2MgOsO6 (mp-1078180) | 0.1604 | 0.000 | 4 |
NaSr8NdTi10O30 (mp-695470) | 0.3483 | 0.011 | 5 |
Sr10Fe4Co(MoO6)5 (mp-745112) | 0.3572 | 0.016 | 5 |
Sr20FeCo9(MoO6)10 (mp-706242) | 0.3595 | 0.000 | 5 |
NaSr2LaTi4O12 (mp-694876) | 0.3199 | 0.013 | 5 |
NaSr9Fe5(MoO6)5 (mp-706231) | 0.3055 | 0.020 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.5150 | 0.065 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Sr_sv Ti_pv Mo_pv O |
Final Energy/Atom-7.4966 eV |
Corrected Energy-82.2903 eV
Uncorrected energy = -74.9663 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-3.202 eV/atom x 1.0 atoms) = -3.2020 eV
Corrected energy = -82.2903 eV
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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)