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-0.367 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. |
Density5.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.938 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 MauguinI4 [82] |
HallI 4 |
Point Group4 |
Crystal Systemtetragonal |
sign indicates spin ↑ ↓
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 |
---|---|---|---|
TlInS2 (mp-632539) | 0.7008 | 0.362 | 3 |
Te10Mo3I10 (mp-505260) | 0.5953 | 0.000 | 3 |
Re3Se4Cl (mp-580748) | 0.6269 | 0.000 | 3 |
Nb(Te2I3)2 (mp-570873) | 0.5036 | 0.000 | 3 |
Te6MoBr3 (mp-622262) | 0.6659 | 0.000 | 3 |
ReTeSCl4 (mp-866713) | 0.3985 | 0.000 | 4 |
ReTeSeCl4 (mp-866695) | 0.2839 | 0.000 | 4 |
WSeS2Cl5 (mp-573078) | 0.5495 | 0.025 | 4 |
MoSeS2Cl5 (mp-560907) | 0.5694 | 0.000 | 4 |
NbTe2(SeI3)2 (mp-653891) | 0.5194 | 0.000 | 4 |
PrS2 (mp-17329) | 0.6544 | 0.001 | 2 |
CeS2 (mp-20594) | 0.6594 | 0.011 | 2 |
PrS2 (mp-555096) | 0.6919 | 0.000 | 2 |
LaS2 (mp-1508) | 0.6577 | 0.000 | 2 |
WCl3 (mp-568772) | 0.6831 | 0.008 | 2 |
As2Pb4S6ICl (mp-561299) | 0.6921 | 0.006 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Te Br |
Final Energy/Atom-3.9729 eV |
Corrected Energy-111.2413 eV
-111.2413 eV = -111.2413 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)