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-0.011 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.458 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. |
Density2.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrN + N2 |
Band Gap0.000 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 [5] |
HallC 2y |
Point Group2 |
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 |
---|---|---|---|
BeCrO4 (mp-770887) | 0.3716 | 0.011 | 3 |
Ti(SiO3)2 (mvc-6739) | 0.3761 | 0.044 | 3 |
Cr(SiO3)2 (mvc-7086) | 0.3514 | 0.198 | 3 |
AlPO4 (mp-1019511) | 0.3472 | 0.025 | 3 |
Si2NiO6 (mvc-7342) | 0.3760 | 0.380 | 3 |
CsBeAsO4 (mp-9113) | 0.3744 | 0.000 | 4 |
KAlSi3O8 (mp-697670) | 0.4856 | 0.000 | 4 |
K2Al2Si3O10 (mp-1019744) | 0.4835 | 0.018 | 4 |
Cs2MgSi5O12 (mp-1019610) | 0.4605 | 0.000 | 4 |
Rb2MgSi5O12 (mp-1020860) | 0.4333 | 0.000 | 4 |
SiO2 (mp-560203) | 0.2957 | 0.044 | 2 |
SiO2 (mp-556553) | 0.2716 | 0.092 | 2 |
CeSe2 (mp-1080329) | 0.3158 | 0.507 | 2 |
CeSe2 (mp-1087553) | 0.3378 | 0.518 | 2 |
CrN2 (mp-1096888) | 0.3562 | 0.435 | 2 |
KBaAl3Si5O16 (mp-677121) | 0.6324 | 0.009 | 5 |
RbZnB(PO4)2 (mp-557658) | 0.7426 | 0.000 | 5 |
CsZnB(PO4)2 (mp-560244) | 0.6539 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv N |
Final Energy/Atom-8.5303 eV |
Corrected Energy-102.3636 eV
-102.3636 eV = -102.3636 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)