Final Magnetic Moment3.020 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-2.256 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.090 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. |
Density6.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNdCoO3 + BaCoO3 |
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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
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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 |
---|---|---|---|
SrTiO3 (mp-4651) | 0.3341 | 0.000 | 3 |
CaSiO3 (mp-4853) | 0.3945 | 0.244 | 3 |
CaSiO3 (mp-3382) | 0.3188 | 0.244 | 3 |
BaZrO3 (mp-1019544) | 0.3509 | 0.000 | 3 |
SrHfO3 (mp-13108) | 0.3624 | 0.033 | 3 |
BaLaMn2O6 (mp-19245) | 0.2265 | 0.113 | 4 |
BaPrMn2O6 (mp-19274) | 0.1966 | 0.031 | 4 |
BaLa(CoO3)2 (mp-24855) | 0.1761 | 0.109 | 4 |
BaNdMn2O6 (mp-25004) | 0.1520 | 0.040 | 4 |
BaHo(CoO3)2 (mp-1079686) | 0.2925 | 0.157 | 4 |
Mn4N (mp-637576) | 0.6787 | 1.992 | 2 |
Fe2O3 (mp-1068212) | 0.6665 | 0.860 | 2 |
Fe4P (mp-20885) | 0.6781 | 0.686 | 2 |
Ni4O (mp-1094082) | 0.6792 | 1.732 | 2 |
Ni4N (mp-1094090) | 0.6792 | 0.067 | 2 |
Ba4La6Mn(Co3O10)3 (mp-744975) | 0.4254 | 0.165 | 5 |
NaSr8NdTi10O30 (mp-695470) | 0.3624 | 0.011 | 5 |
NaSr2LaTi4O12 (mp-694876) | 0.4511 | 0.013 | 5 |
NaSr3LaTi5O15 (mp-40830) | 0.4671 | 0.000 | 5 |
NaLaMgWO6 (mp-566983) | 0.3051 | 0.027 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.2961 | 0.065 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Ba_sv Nd_3 Co O |
Final Energy/Atom-6.5185 eV |
Corrected Energy-72.5833 eV
Uncorrected energy = -65.1853 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Corrected energy = -72.5833 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)