Final Magnetic Moment5.102 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-3.214 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density6.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2CoO4 + SrLaCoO4 + Li9Co7O16 + La2O3 |
Band Gap0.992 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 138.0 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 138.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 179.3 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 154.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 228.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 228.9 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 138.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 -1> | 192.2 |
WSe2 (mp-1821) | <0 0 1> | <1 1 -1> | 192.2 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 114.4 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 179.3 |
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 |
---|---|---|---|
Sr4As2O (mp-8299) | 0.4010 | 0.000 | 3 |
Ba4As2O (mp-8300) | 0.4087 | 0.000 | 3 |
Ca4As2O (mp-8789) | 0.3994 | 0.000 | 3 |
Ba4Sb2O (mp-9774) | 0.3946 | 0.000 | 3 |
Ca4P2O (mp-5380) | 0.4107 | 0.000 | 3 |
LiLa4CoO8 (mp-561917) | 0.3659 | 0.026 | 4 |
LiLa4MnO8 (mp-770950) | 0.3585 | 0.069 | 4 |
LiLa4CoO8 (mp-767974) | 0.3424 | 0.026 | 4 |
LiLa4NiO8 (mp-19445) | 0.3209 | 0.011 | 4 |
LiLa4CoO8 (mp-19206) | 0.3607 | 0.026 | 4 |
Sr2La6TiCu3O16 (mp-684769) | 0.2606 | 0.063 | 5 |
SrLiLa3MnO8 (mp-767057) | 0.3129 | 0.019 | 5 |
SrLiLa3MnO8 (mp-779988) | 0.4135 | 0.025 | 5 |
SrLiLa7Fe3O16 (mp-779957) | 0.4231 | 0.214 | 5 |
SrLiLa3FeO8 (mp-767455) | 0.4586 | 0.010 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Sr_sv Li_sv La Co O |
Final Energy/Atom-7.5022 eV |
Corrected Energy-450.0898 eV
-450.0898 eV = -420.1205 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 7.4960 eV (MP Advanced 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)