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-1.545 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density3.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsI |
Band Gap3.835 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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
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 |
---|---|---|---|
U2AsSe (mp-685138) | 0.0656 | 0.004 | 3 |
In4SbTe3 (mp-685941) | 0.0592 | 0.022 | 3 |
Mn9FeO10 (mp-765824) | 0.0804 | 0.031 | 3 |
CeSmO2 (mp-755070) | 0.0729 | 0.059 | 3 |
Ce4GeS3 (mp-675328) | 0.0772 | 0.000 | 3 |
LiNi6O6F (mp-765554) | 0.1352 | 0.060 | 4 |
LiNi5O5F (mp-765891) | 0.0986 | 0.062 | 4 |
LiNi4O4F (mp-765814) | 0.1324 | 0.066 | 4 |
LiNi2O2F (mp-765536) | 0.1192 | 0.053 | 4 |
LiNi3O3F (mp-765309) | 0.1077 | 0.073 | 4 |
CoO (mp-19079) | 0.0766 | 0.133 | 2 |
AlAs (mp-988940) | 0.0849 | 0.277 | 2 |
CdS (mp-370) | 0.0875 | 0.133 | 2 |
KN (mp-1064647) | 0.0454 | 1.463 | 2 |
AgTe3 (mp-28246) | 0.0860 | 0.011 | 2 |
Hg (mp-982872) | 0.1668 | 0.020 | 1 |
Se (mp-7755) | 0.1583 | 0.182 | 1 |
K (mp-998881) | 0.1777 | 0.120 | 1 |
Te (mp-10654) | 0.0894 | 0.044 | 1 |
P (mp-53) | 0.1757 | 0.146 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv I |
Final Energy/Atom-2.7523 eV |
Corrected Energy-22.0186 eV
-22.0186 eV = -22.0186 eV (uncorrected energy)
|
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)