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 / Atom0.036 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density4.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe + Si |
Band Gap0.887 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 MauguinR3c [161] |
HallR 3 2"c |
Point Group3m |
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%)
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3SbS4 (mp-768269) | 0.6894 | 0.060 | 3 |
Ca4SnS6 (mp-866473) | 0.6890 | 0.146 | 3 |
Si(Hg2S3)2 (mp-17948) | 0.6600 | 0.013 | 3 |
Si(Hg2Se3)2 (mp-18230) | 0.6747 | 0.017 | 3 |
LiAg2F4 (mp-752565) | 0.5873 | 0.055 | 3 |
LiNiPO4 (mp-765389) | 0.6806 | 0.084 | 4 |
LiMnPO4 (mp-766735) | 0.6865 | 0.059 | 4 |
LiMnPO4 (mp-761549) | 0.6785 | 0.071 | 4 |
Li2SiNiO4 (mp-767899) | 0.5946 | 0.090 | 4 |
Li2FeBO4 (mp-777908) | 0.6758 | 0.097 | 4 |
Sr2AlCr2GaO7 (mvc-312) | 0.6546 | 0.186 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Te |
Final Energy/Atom-4.7115 eV |
Corrected Energy-254.4225 eV
-254.4225 eV = -254.4225 eV (uncorrected energy)
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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)