Final Magnetic Moment0.001 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-1.084 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.518 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. |
Density2.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeSe2 |
Band Gap0.914 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | 0.3228 | 0.012 | 3 |
AlPO4 (mp-561027) | 0.3138 | 0.012 | 3 |
Ti(SiO3)2 (mvc-6739) | 0.2733 | 0.044 | 3 |
Co(SiO3)2 (mvc-7082) | 0.2842 | 0.152 | 3 |
Cr(SiO3)2 (mvc-7086) | 0.3179 | 0.138 | 3 |
CsBeAsO4 (mp-9113) | 0.4765 | 0.000 | 4 |
RbAlSiO4 (mp-6434) | 0.5946 | 0.000 | 4 |
CsFeSiO4 (mp-644325) | 0.5708 | 0.000 | 4 |
Cs2MgSi5O12 (mp-1019610) | 0.5547 | 0.000 | 4 |
Rb2MgSi5O12 (mp-1020860) | 0.6086 | 0.000 | 4 |
SiO2 (mp-669426) | 0.3002 | 0.005 | 2 |
SiO2 (mp-557118) | 0.2505 | 0.020 | 2 |
SiO2 (mp-560203) | 0.1645 | 0.044 | 2 |
CrN2 (mp-1096917) | 0.1290 | 0.403 | 2 |
CrN2 (mp-1096910) | 0.2926 | 0.389 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Se |
Final Energy/Atom-5.3928 eV |
Corrected Energy-194.1391 eV
-194.1391 eV = -194.1391 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)