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 / Atom-0.834 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density5.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToIn4Bi2S9 + Bi2S3 |
Band Gap1.402 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
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 |
---|---|---|---|
Na(FeO2)2 (mp-850232) | 0.5046 | 0.052 | 3 |
Ca(NiO2)2 (mvc-12634) | 0.4966 | 0.009 | 3 |
CsEr3Se5 (mp-17410) | 0.4968 | 0.000 | 3 |
Ca2SnN2 (mvc-15566) | 0.5402 | 0.132 | 3 |
Li2CrCl4 (mp-567474) | 0.5399 | 0.050 | 3 |
LiCoCuO4 (mp-764366) | 0.4741 | 0.062 | 4 |
LiCr(CoO3)2 (mp-779929) | 0.4562 | 0.055 | 4 |
LiFe(CoO3)2 (mp-763429) | 0.4328 | 0.060 | 4 |
LiCo2CuO6 (mp-763314) | 0.4284 | 0.112 | 4 |
LiCo2NiO6 (mp-774305) | 0.4709 | 0.036 | 4 |
Sc29S42 (mp-684978) | 0.5870 | 0.231 | 2 |
Tl4O3 (mp-27684) | 0.6811 | 0.000 | 2 |
In6Se7 (mp-567596) | 0.6908 | 0.042 | 2 |
In6S7 (mp-555853) | 0.6087 | 0.008 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Bi S |
Final Energy/Atom-4.2450 eV |
Corrected Energy-46.4310 eV
-46.4310 eV = -42.4502 eV (uncorrected energy) - 3.9808 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)