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-2.969 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density2.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlTlSi3O8 + AlTlSiO4 + Al4CdO7 + Cd2SiO4 |
Band Gap2.665 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) | 0.6731 | 0.113 | 3 |
V4Fe2O13 (mp-565529) | 0.7114 | 0.000 | 3 |
Cr4P7O24 (mp-585323) | 0.7209 | 0.080 | 3 |
Li2P5WO15 (mp-764948) | 0.6540 | 0.085 | 4 |
Li2Cr(Si2O5)3 (mp-767058) | 0.5724 | 0.114 | 4 |
Li2V(Si2O5)3 (mp-761649) | 0.5877 | 0.066 | 4 |
Li2V(Si2O5)3 (mp-767777) | 0.4886 | 0.086 | 4 |
Li2V(Si2O5)3 (mp-767204) | 0.5866 | 0.057 | 4 |
LiNi2P4H3O14 (mp-40575) | 0.5648 | 0.000 | 5 |
LiCo2P4H3O14 (mp-41701) | 0.5579 | 0.096 | 5 |
Rb10Al24Cd7(SiO4)24 (mp-707302) | 0.2277 | 0.059 | 5 |
LiNi2P4H3O14 (mp-705882) | 0.5662 | 0.000 | 5 |
LiCo2P4H3O14 (mp-743653) | 0.5732 | 0.096 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Tl_d Cd Si O |
Final Energy/Atom-7.0532 eV |
Corrected Energy-1201.5226 eV
Uncorrected energy = -1135.5706 eV
Composition-based energy adjustment (-0.687 eV/atom x 96.0 atoms) = -65.9520 eV
Corrected energy = -1201.5226 eV
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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)