Final Magnetic Moment14.979 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-2.874 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.147 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. |
Density6.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa5Mn5O16 + Ba8Mn8O21 + Ba2MnO3 + MnO |
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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 189.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 189.0 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 153.7 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 153.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 153.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 109.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 189.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 153.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 189.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 189.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 189.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 189.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 219.8 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 109.9 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 109.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 1> | 189.0 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 153.7 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 189.0 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 109.9 |
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 |
---|---|---|---|
LaTcN3 (mp-989593) | 0.3325 | 0.034 | 3 |
LaOsN3 (mp-989588) | 0.3180 | 0.037 | 3 |
LaReN3 (mp-989581) | 0.3294 | 0.000 | 3 |
CeAlO3 (mp-3408) | 0.3246 | 0.007 | 3 |
LaAlO3 (mp-2920) | 0.3274 | 0.000 | 3 |
Ba2YbBiO6 (mp-545436) | 0.3576 | 0.000 | 4 |
Sr3La5Mn8O24 (mp-691121) | 0.2181 | 0.117 | 4 |
SrLa3Mn4O12 (mp-705906) | 0.3516 | 0.141 | 4 |
Sr2TaFeO6 (mp-31760) | 0.3899 | 0.000 | 4 |
La2Mn3PbO9 (mp-690564) | 0.3168 | 0.000 | 4 |
SrLaTiMnO6 (mp-691117) | 0.2603 | 0.191 | 5 |
KSr3La8Mn12O36 (mp-744044) | 0.2468 | 0.139 | 5 |
La4Mn5Co(PbO9)2 (mp-743770) | 0.2137 | 5.949 | 5 |
Na2SrLa2Ti5O15 (mp-695243) | 0.2167 | 0.018 | 5 |
Na9Sr2La9Ti20O60 (mp-695213) | 0.2463 | 0.014 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ba_sv La Mn_pv O |
Final Energy/Atom-7.7537 eV |
Corrected Energy-339.9819 eV
Uncorrected energy = -310.1499 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.668 eV/atom x 8.0 atoms) = -13.3440 eV
Corrected energy = -339.9819 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)