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-0.769 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. |
Density4.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.171 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 MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
Crystal Systemcubic |
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 |
---|---|---|---|
Li2TeO3 (mp-865750) | 0.6113 | 0.006 | 3 |
In4SnSe4 (mp-628768) | 0.3014 | 0.002 | 3 |
Ga4GeS4 (mp-531297) | 0.2469 | 0.030 | 3 |
In4GeS4 (mp-556528) | 0.2211 | 0.000 | 3 |
In4GeSe4 (mp-530545) | 0.4165 | 0.036 | 3 |
Li2Ga2GeS6 (mp-554782) | 0.6191 | 0.035 | 4 |
ZnAgPS4 (mp-558807) | 0.6085 | 0.000 | 4 |
In2Ag2GeSe6 (mp-505607) | 0.7164 | 0.019 | 4 |
In2Ag2GeS6 (mp-560386) | 0.7159 | 0.011 | 4 |
LiZnPS4 (mp-11175) | 0.7092 | 0.000 | 4 |
SiP2 (mp-9996) | 0.5177 | 0.000 | 2 |
GaTe (mp-542812) | 0.6056 | 0.003 | 2 |
SiP (mp-2798) | 0.5480 | 0.000 | 2 |
SiAs (mp-1863) | 0.5589 | 0.000 | 2 |
In5S4 (mp-22846) | 0.0542 | 0.079 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Sn_d S |
Final Energy/Atom-3.9806 eV |
Corrected Energy-307.8331 eV
-307.8331 eV = -286.6024 eV (uncorrected energy) - 21.2307 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)