Final Magnetic Moment0.003 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-3.068 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density1.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCd2SiO4 + Al4CdO7 + RbAlSi3O8 + RbAlSiO4 |
Band Gap2.283 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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 |
---|---|---|---|
V4Cr2O13 (mp-851269) | 0.7062 | 0.007 | 3 |
V(SiO3)2 (mp-767338) | 0.7088 | 0.093 | 3 |
Fe4P7O24 (mp-504312) | 0.7281 | 0.017 | 3 |
Cr2P4O13 (mp-562181) | 0.7347 | 0.011 | 3 |
Cr4P7O24 (mp-585323) | 0.6736 | 0.020 | 3 |
Li2Cr(Si2O5)3 (mp-767058) | 0.5643 | 0.090 | 4 |
Li2V(Si2O5)3 (mp-761649) | 0.5947 | 0.067 | 4 |
Li2V(Si2O5)3 (mp-767777) | 0.5159 | 0.086 | 4 |
Li2V(Si2O5)3 (mp-767204) | 0.5547 | 0.057 | 4 |
LiV(PO3)4 (mp-32523) | 0.5800 | 0.015 | 4 |
LiNi2P4H3O14 (mp-40575) | 0.5248 | 0.000 | 5 |
LiCo2P4H3O14 (mp-41701) | 0.5202 | 0.099 | 5 |
Al24Tl10Cd7(SiO4)24 (mp-697313) | 0.2277 | 0.032 | 5 |
LiNi2P4H3O14 (mp-705882) | 0.5222 | 0.000 | 5 |
LiCo2P4H3O14 (mp-743653) | 0.5262 | 0.099 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Al Cd Si O |
Final Energy/Atom-7.0681 eV |
Corrected Energy-1205.3850 eV
-1205.3850 eV = -1137.9651 eV (uncorrected energy) - 67.4198 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)