Final Magnetic Moment29.653 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-2.187 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density4.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrFeO3 + Ca3Fe2O7 + SrO2 + 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsTlF3 (mp-998235) | 0.1609 | 0.064 | 3 |
CsInI3 (mp-998314) | 0.1618 | 0.014 | 3 |
CsSeBr3 (mp-998415) | 0.1616 | 0.000 | 3 |
FeBiO3 (mp-566101) | 0.1609 | 0.256 | 3 |
CsTlBr3 (mp-1080226) | 0.1607 | 0.002 | 3 |
La8Al7BO24 (mp-997588) | 0.1622 | 0.119 | 4 |
Ba3Ta2NiO9 (mp-32310) | 0.1494 | 0.000 | 4 |
Sr2FeWO6 (mp-555520) | 0.1494 | 0.204 | 4 |
Ba3Sr5Ti8O24 (mp-1075943) | 0.1545 | 0.008 | 4 |
SrCa3Mn4O12 (mp-1076020) | 0.1615 | 0.103 | 4 |
Mn4N (mp-637576) | 0.2104 | 1.992 | 2 |
Fe2O3 (mp-1068212) | 0.2276 | 0.860 | 2 |
Fe4P (mp-20885) | 0.2342 | 0.686 | 2 |
Ni4O (mp-1094082) | 0.2357 | 1.732 | 2 |
Ni4N (mp-1094090) | 0.2357 | 0.067 | 2 |
K3Na5VMo7O24 (mp-1099938) | 0.0679 | 0.077 | 5 |
La4Sm4Co7AgO24 (mp-1099698) | 0.0726 | 0.165 | 5 |
Sr3Ca5Fe4(CoO6)4 (mp-1076602) | 0.0581 | 0.051 | 5 |
Sr2Ca6Fe3Co5O24 (mp-1099890) | 0.0693 | 0.053 | 5 |
Sr4Ca4Co7CuO24 (mp-1099611) | 0.0559 | 0.154 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.6076 | 0.065 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Sr_sv Ca_sv Fe_pv Co O |
Final Energy/Atom-6.2203 eV |
Corrected Energy-281.4940 eV
Uncorrected energy = -248.8120 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-2.256 eV/atom x 5.0 atoms) = -11.2800 eV
Composition-based energy adjustment (-1.638 eV/atom x 3.0 atoms) = -4.9140 eV
Corrected energy = -281.4940 eV
|
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)