Final Magnetic Moment1.999 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 / Atom0.628 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.989 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. |
Density2.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb2P3 + Rb |
Band Gap0.000 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 MauguinR3m [166] |
Hall-R 3 2" |
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%)
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 |
---|---|---|---|
LiBiS2 (mp-753506) | 0.1280 | 0.066 | 3 |
LiSbS2 (mp-756784) | 0.1299 | 0.048 | 3 |
LiHoS2 (mp-15790) | 0.1294 | 0.000 | 3 |
LiYS2 (mp-15788) | 0.1227 | 0.000 | 3 |
LiDyS2 (mp-15789) | 0.1212 | 0.000 | 3 |
Mg6CrCO8 (mp-1099230) | 0.1320 | 0.893 | 4 |
KN (mp-1064119) | 0.1038 | 1.464 | 2 |
UN (mp-1865) | 0.1178 | 0.000 | 2 |
KP (mp-1057787) | 0.1020 | 1.009 | 2 |
KP (mp-1058315) | 0.0479 | 1.009 | 2 |
RbP (mp-1058499) | 0.1049 | 0.988 | 2 |
Hg (mp-982872) | 0.0555 | 0.020 | 1 |
Se (mp-7755) | 0.0681 | 0.181 | 1 |
K (mp-998881) | 0.1370 | 0.120 | 1 |
S (mp-10869) | 0.1373 | 0.626 | 1 |
P (mp-53) | 0.1293 | 0.144 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv P |
Final Energy/Atom-2.5688 eV |
Corrected Energy-5.1376 eV
Uncorrected energy = -5.1376 eV
Corrected energy = -5.1376 eV
|
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)