Final Magnetic Moment0.014 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.504 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. |
Density6.88 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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 |
---|---|---|---|
LaWN3 (mp-989455) | 0.0930 | 0.034 | 3 |
NdAlO3 (mp-5899) | 0.0737 | 0.000 | 3 |
PrAlO3 (mp-3466) | 0.1511 | 0.000 | 3 |
LaNiO3 (mp-908376) | 0.1606 | 0.000 | 3 |
LiCaH3 (mp-1079935) | 0.1426 | 0.021 | 3 |
SrLa3Mn4O12 (mp-705906) | 0.1747 | 0.141 | 4 |
La2MgNiO6 (mvc-15460) | 0.2723 | 0.000 | 4 |
La2Mn3PbO9 (mp-690564) | 0.2374 | 0.000 | 4 |
LiLa2FeO6 (mp-1078209) | 0.1760 | 0.000 | 4 |
CoTe(PbO3)2 (mp-1078906) | 0.2599 | 0.041 | 4 |
SrLaTiMnO6 (mp-691117) | 0.2487 | 0.191 | 5 |
Sr3La7Ti2Mn8O30 (mp-694976) | 0.2526 | 0.129 | 5 |
La4TiMn5(PbO9)2 (mp-706223) | 0.2754 | 5.943 | 5 |
SrLa7TiGa7O24 (mp-720505) | 0.2431 | 0.015 | 5 |
Sr3La7Mn8(FeO15)2 (mp-705096) | 0.2769 | 0.135 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Sr_sv Cr_pv Os_pv O |
Final Energy/Atom-7.2760 eV |
Corrected Energy-78.8805 eV
Uncorrected energy = -72.7595 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-1.999 eV/atom x 1.0 atoms) = -1.9990 eV
Corrected energy = -78.8805 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)