Final Magnetic Moment7.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.179 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. |
Density5.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.356 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
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SubclassificationNLC†
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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%)
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 |
---|---|---|---|
Ce5Ge2Ru (mp-21651) | 0.7057 | 0.000 | 3 |
Ba5In4Bi5 (mp-31407) | 0.7377 | 0.001 | 3 |
Re(TeBr2)2 (mp-662556) | 0.7305 | 0.000 | 3 |
Nb(Te2I3)2 (mp-570873) | 0.7036 | 0.000 | 3 |
NdAsSe (mp-690674) | 0.6085 | 0.000 | 3 |
NbTe2(SeI3)2 (mp-653891) | 0.7417 | 0.000 | 4 |
CeS2 (mp-20594) | 0.2362 | 0.016 | 2 |
PrS2 (mp-555096) | 0.1066 | 0.000 | 2 |
LaSe2 (mp-570668) | 0.2133 | 0.000 | 2 |
CeS2 (mp-13567) | 0.0915 | 0.000 | 2 |
NdS2 (mp-13568) | 0.0862 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd S |
Final Energy/Atom-9.1861 eV |
Corrected Energy-115.5414 eV
-115.5414 eV = -110.2338 eV (uncorrected energy) - 5.3077 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)