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-1.491 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.112 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. |
Density4.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeSe2 |
Band Gap0.639 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 MauguinPbca [61] |
Hall-P 2ac 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 |
---|---|---|---|
BaSrI4 (mp-752514) | 0.2943 | 0.027 | 3 |
Ti5NbO12 (mp-758848) | 0.3005 | 0.033 | 3 |
SrCaI4 (mp-850277) | 0.2819 | 0.036 | 3 |
NbRhO4 (mp-756638) | 0.2934 | 0.015 | 3 |
Nb2CoO6 (mp-763481) | 0.2961 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.3356 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.3032 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.3321 | 0.000 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.3449 | 0.022 | 4 |
Ta2CrNO5 (mp-849504) | 0.3305 | 0.065 | 4 |
ZrO2 (mp-776427) | 0.2605 | 0.041 | 2 |
SiO2 (mp-558733) | 0.1649 | 0.258 | 2 |
YbBr2 (mp-22882) | 0.3109 | 0.000 | 2 |
CeSe2 (mp-1080323) | 0.1669 | 0.114 | 2 |
VO2 (mp-1021522) | 0.2947 | 0.033 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Se |
Final Energy/Atom-5.7992 eV |
Corrected Energy-139.1799 eV
-139.1799 eV = -139.1799 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)