Final Magnetic Moment0.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.095 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 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. |
Density7.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaBiO3 + Bi2O3 |
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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
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%)
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 |
---|---|---|---|
TlCdF3 (mp-998623) | 0.3365 | 0.009 | 3 |
CaTlF3 (mp-998150) | 0.3400 | 0.018 | 3 |
CsSrI3 (mp-998417) | 0.3354 | 0.032 | 3 |
KMnF3 (mp-644332) | 0.3290 | 0.002 | 3 |
CaTlF3 (mp-1097061) | 0.3448 | 0.018 | 3 |
Ba2LuBiO6 (mp-1078394) | 0.4022 | 0.000 | 4 |
Sr9LaTi10O30 (mp-695042) | 0.2925 | 0.000 | 4 |
Ba3Sr(CuO3)4 (mp-1099602) | 0.3950 | 0.067 | 4 |
SrTaNO2 (mp-754505) | 0.3232 | 0.013 | 4 |
Sr2CrOsO6 (mp-1078448) | 0.3977 | 0.000 | 4 |
Fe2O3 (mp-1068212) | 0.5240 | 0.860 | 2 |
Nd2O3 (mp-33029) | 0.5355 | 0.929 | 2 |
Fe4P (mp-20885) | 0.5350 | 0.695 | 2 |
Ni4O (mp-1094082) | 0.5355 | 1.616 | 2 |
Ni4N (mp-1094090) | 0.5355 | 0.067 | 2 |
Ba3La7Mn2(Co4O15)2 (mp-694945) | 0.2962 | 0.225 | 5 |
Ba2La3Ti2Cr3O15 (mp-705476) | 0.3069 | 0.041 | 5 |
Na3Sr7Ta3Ti7O30 (mp-40519) | 0.3140 | 0.008 | 5 |
Na3Ca7Ti7Nb3O30 (mp-695506) | 0.3050 | 0.065 | 5 |
Ba3La7Mn(Co3O10)3 (mp-704461) | 0.2764 | 0.148 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.5420 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Bi O |
Final Energy/Atom-5.8475 eV |
Corrected Energy-282.1014 eV
-282.1014 eV = -263.1396 eV (uncorrected energy) - 18.9618 eV (MP Anion Correction)
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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)