Final Magnetic Moment0.000 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 / Atom0.019 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density3.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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 |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.2824 | 0.080 | 3 |
MnGaFe2 (mp-1065753) | 0.2962 | 0.038 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.4662 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3882 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.5047 | 0.193 | 4 |
Sr3Li (mp-972285) | 0.2503 | 0.095 | 2 |
Li3Ga (mp-976025) | 0.2506 | 0.019 | 2 |
Be3Ni (mp-865168) | 0.2504 | 0.000 | 2 |
InBi (mp-569765) | 0.2215 | 0.061 | 2 |
Mg2Sn (mp-1094196) | 0.2472 | 0.120 | 2 |
Rb (mp-975519) | 0.2754 | 0.017 | 1 |
Eu (mp-1057315) | 0.1845 | 0.000 | 1 |
Sn (mp-623511) | 0.3099 | 0.061 | 1 |
In (mp-1055994) | 0.2669 | 0.030 | 1 |
Pr (mp-1009594) | 0.2549 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv |
Final Energy/Atom-1.9003 eV |
Corrected Energy-3.8006 eV
-3.8006 eV = -3.8006 eV (uncorrected energy)
|
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)