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-0.565 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.899 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 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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%)
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaCaI4 (mp-753575) | 0.5057 | 0.029 | 3 |
HfTeSe4 (mp-989651) | 0.5777 | 0.018 | 3 |
Na2UI6 (mp-23546) | 0.4778 | 0.504 | 3 |
Y7FeI12 (mp-567678) | 0.5751 | 0.000 | 3 |
Na(ScI3)2 (mp-36235) | 0.4362 | 0.000 | 3 |
CaNiWO6 (mvc-14986) | 0.6277 | 0.303 | 4 |
SrLiFeF6 (mp-567062) | 0.6663 | 0.723 | 4 |
SrLa6OsI12 (mp-567419) | 0.5250 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.6013 | 0.000 | 4 |
SrLiCoF6 (mp-567464) | 0.6545 | 0.017 | 4 |
ReO2 (mp-7228) | 0.5854 | 0.002 | 2 |
Tl2S (mp-667) | 0.2779 | 0.001 | 2 |
Pd2N (mp-510087) | 0.5740 | 0.514 | 2 |
Ca2Zn (mp-1039208) | 0.5965 | 0.163 | 2 |
HgBr2 (mp-571558) | 0.5162 | 0.044 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d S |
Final Energy/Atom-3.2976 eV |
Corrected Energy-95.0053 eV
-95.0053 eV = -89.0341 eV (uncorrected energy) - 5.9711 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)