Final Magnetic Moment0.642 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-1.738 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.108 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. |
Density5.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2Cu2O5 + SrO2 + Ba2(CuO2)3 + BaCoO3 + O2 |
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 MauguinPm [6] |
HallP 2y |
Point Groupm |
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%)
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 |
---|---|---|---|
KCaBr3 (mp-998749) | 0.2232 | 0.055 | 3 |
RbSrCl3 (mp-998155) | 0.2237 | 0.041 | 3 |
RbTlBr3 (mp-998391) | 0.2187 | 0.024 | 3 |
RbCaI3 (mp-998325) | 0.2232 | 0.046 | 3 |
RbPbBr3 (mp-998176) | 0.2238 | 0.050 | 3 |
Ba32Sb7Pb25O96 (mp-686499) | 0.1986 | 0.000 | 4 |
Ba3Sr(CuO3)4 (mp-1099602) | 0.1919 | 0.071 | 4 |
Ba3Sr5Ti8O24 (mp-1075943) | 0.2180 | 0.008 | 4 |
SrCa3Mn4O12 (mp-1076020) | 0.2066 | 0.103 | 4 |
SrCa3(CoO3)4 (mp-1076096) | 0.1949 | 0.108 | 4 |
Mn4N (mp-637576) | 0.3180 | 1.992 | 2 |
Fe2O3 (mp-1068212) | 0.3200 | 0.860 | 2 |
Fe4P (mp-20885) | 0.3296 | 0.686 | 2 |
Ni4O (mp-1094082) | 0.3310 | 1.732 | 2 |
Ni4N (mp-1094090) | 0.3310 | 0.067 | 2 |
K2Ba6Yb3Bi5O24 (mp-684786) | 0.1213 | 0.014 | 5 |
Ba4Sr4CoCu7O24 (mp-1099676) | 0.1078 | 0.089 | 5 |
Ba3SrCo(CuO4)3 (mp-1099886) | 0.1186 | 0.126 | 5 |
Ba3Sr5Co3Cu5O24 (mp-1076600) | 0.0881 | 0.116 | 5 |
Ba3Sr5Co2(CuO4)6 (mp-1076137) | 0.0621 | 0.097 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.5003 | 0.065 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Ba_sv Sr_sv Co Cu_pv O |
Final Energy/Atom-5.5225 eV |
Corrected Energy-240.6653 eV
Uncorrected energy = -220.9013 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Corrected energy = -240.6653 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)