Final Magnetic Moment0.005 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-1.087 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.516 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. |
Density2.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeSe2 |
Band Gap0.979 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 MauguinP21/c [14] |
Hall-P 2ybc |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPO4 (mp-5440) | 0.4486 | 0.012 | 3 |
AlPO4 (mp-557362) | 0.4630 | 0.010 | 3 |
AlPO4 (mp-558056) | 0.4273 | 0.011 | 3 |
Be(PO3)2 (mp-560521) | 0.4317 | 0.003 | 3 |
AlPO4 (mp-1019510) | 0.4022 | 0.010 | 3 |
RbAlSiO4 (mp-6434) | 0.5253 | 0.000 | 4 |
CsAlSiO4 (mp-561457) | 0.6131 | 0.000 | 4 |
CsFeSiO4 (mp-644325) | 0.6057 | 0.000 | 4 |
KBePO4 (mp-7324) | 0.5600 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.6184 | 0.000 | 4 |
SiO2 (mp-972808) | 0.2296 | 0.005 | 2 |
SiO2 (mp-559347) | 0.2965 | 0.023 | 2 |
SiO2 (mp-556882) | 0.1586 | 0.021 | 2 |
SiO2 (mp-11684) | 0.2361 | 0.040 | 2 |
CeSe2 (mp-1080278) | 0.2763 | 0.516 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Se |
Final Energy/Atom-5.3948 eV |
Corrected Energy-274.0554 eV
Uncorrected energy = -258.9514 eV
Composition-based energy adjustment (-0.472 eV/atom x 32.0 atoms) = -15.1040 eV
Corrected energy = -274.0554 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)