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. |
Density1.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeSe2 |
Band Gap1.013 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 MauguinP2/c [13] |
Hall-P 2yc |
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-5440) | 0.4433 | 0.012 | 3 |
AlPO4 (mp-557362) | 0.4423 | 0.010 | 3 |
AlPO4 (mp-558056) | 0.4050 | 0.011 | 3 |
Be(PO3)2 (mp-560521) | 0.3815 | 0.003 | 3 |
AlPO4 (mp-1019510) | 0.4122 | 0.010 | 3 |
RbAlSiO4 (mp-6434) | 0.6922 | 0.000 | 4 |
CsSi3HO7 (mp-758180) | 0.7325 | 0.002 | 4 |
CsAlSiO4 (mp-561457) | 0.7032 | 0.000 | 4 |
CsSi2HO5 (mp-557780) | 0.7196 | 0.005 | 4 |
CsBePO4 (mp-15395) | 0.6302 | 0.000 | 4 |
SiO2 (mp-600031) | 0.1597 | 0.011 | 2 |
SiO2 (mp-639506) | 0.1562 | 0.013 | 2 |
SiO2 (mp-560155) | 0.0792 | 0.020 | 2 |
SiO2 (mp-560336) | 0.1406 | 0.013 | 2 |
CeSe2 (mp-1099575) | 0.1502 | 0.522 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Se |
Final Energy/Atom-5.3890 eV |
Corrected Energy-291.0069 eV
-291.0069 eV = -291.0069 eV (uncorrected energy)
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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)