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-1.081 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.522 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. |
Density1.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeSe2 |
Band Gap0.991 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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 |
---|---|---|---|
AlPO4 (mp-5724) | 0.3891 | 0.003 | 3 |
AlPO4 (mp-5859) | 0.3728 | 0.011 | 3 |
AlPO4 (mp-557362) | 0.3871 | 0.010 | 3 |
AlPO4 (mp-558056) | 0.3917 | 0.011 | 3 |
AlPO4 (mp-1019510) | 0.3998 | 0.010 | 3 |
CsAlSiO4 (mp-561457) | 0.7067 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.6150 | 0.000 | 4 |
SiO2 (mp-554682) | 0.1309 | 0.011 | 2 |
SiO2 (mp-558351) | 0.1294 | 0.013 | 2 |
SiO2 (mp-662706) | 0.0752 | 0.009 | 2 |
SiO2 (mp-600063) | 0.1336 | 0.012 | 2 |
SiO2 (mp-560998) | 0.1293 | 0.011 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Se |
Final Energy/Atom-5.3889 eV |
Corrected Energy-452.6658 eV
-452.6658 eV = -452.6658 eV (uncorrected energy)
|
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)