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-1.489 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.114 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. |
Density4.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeSe2 |
Band Gap0.569 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/c [15] |
Hall-C 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 |
---|---|---|---|
BaCaI4 (mp-753486) | 0.3096 | 0.051 | 3 |
BaSrI4 (mp-752514) | 0.2720 | 0.027 | 3 |
SrCaI4 (mp-850277) | 0.2607 | 0.036 | 3 |
TaRhO4 (mp-760402) | 0.3075 | 0.017 | 3 |
NbRhO4 (mp-756638) | 0.3040 | 0.015 | 3 |
LiFe3(OF3)2 (mp-779990) | 0.2906 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.3240 | 0.000 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.3326 | 0.022 | 4 |
Ta2CrNO5 (mp-849504) | 0.3378 | 0.065 | 4 |
TiAl(WO4)2 (mvc-634) | 0.3355 | 0.073 | 4 |
ZrO2 (mp-776427) | 0.2537 | 0.041 | 2 |
CeSe2 (mp-1098708) | 0.1669 | 0.112 | 2 |
SiO2 (mp-558733) | 0.0796 | 0.258 | 2 |
CeSe2 (mp-1080307) | 0.2887 | 0.086 | 2 |
VO2 (mp-1021522) | 0.3050 | 0.033 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Se |
Final Energy/Atom-5.7969 eV |
Corrected Energy-104.3440 eV
-104.3440 eV = -104.3440 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)