Final Magnetic Moment0.248 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-1.879 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.154 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. |
Density5.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2Cu2O5 + SrO2 + Sr18Co14O45 + Ca(CoO2)4 + CaO |
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 MauguinCm [8] |
HallC 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 |
---|---|---|---|
CsTlF3 (mp-998235) | 0.1293 | 0.064 | 3 |
CsSeBr3 (mp-998415) | 0.1292 | 0.000 | 3 |
RbInCl3 (mp-998195) | 0.1303 | 0.037 | 3 |
FeBiO3 (mp-566101) | 0.1304 | 0.256 | 3 |
CsTlBr3 (mp-1080226) | 0.1297 | 0.002 | 3 |
BaSr7(FeO3)8 (mp-1099685) | 0.1438 | 0.004 | 4 |
Sr2FeWO6 (mp-555520) | 0.1149 | 0.204 | 4 |
Ba3Sr5Ti8O24 (mp-1075943) | 0.1294 | 0.008 | 4 |
LaSm(NiO3)2 (mp-1076325) | 0.1399 | 0.088 | 4 |
SrCa3Mn4O12 (mp-1076020) | 0.1323 | 0.103 | 4 |
Mn4N (mp-637576) | 0.1835 | 1.992 | 2 |
Fe2O3 (mp-1068212) | 0.2018 | 0.860 | 2 |
Fe4P (mp-20885) | 0.2098 | 0.686 | 2 |
Ni4O (mp-1094082) | 0.2111 | 1.732 | 2 |
Ni4N (mp-1094090) | 0.2111 | 0.067 | 2 |
K3Na5VMo7O24 (mp-1099938) | 0.0534 | 0.077 | 5 |
Sr3Ca5FeCo7O24 (mp-1099827) | 0.0600 | 0.066 | 5 |
Sr3Ca5Fe5(CoO8)3 (mp-1076802) | 0.0559 | 0.044 | 5 |
Sr2Ca2Fe3CoO12 (mp-1075966) | 0.0595 | 0.041 | 5 |
Sr5Ca3Fe7CoO24 (mp-1075955) | 0.0550 | 0.026 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.6170 | 0.065 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Sr_sv Ca_sv Co Cu_pv O |
Final Energy/Atom-5.8138 eV |
Corrected Energy-260.5066 eV
Uncorrected energy = -232.5526 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 7.0 atoms) = -11.4660 eV
Corrected energy = -260.5066 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)