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-1.097 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density1.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH8S(NO2)2 + H4CN2O + H9C6N11 + MgCO3 + MgO |
Band Gap5.156 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 MauguinP21/c [14] |
Hall-P 2ybc |
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 |
---|---|---|---|
MgB3H15O13 (mp-706339) | 0.7490 | 0.018 | 4 |
MgB4(H9O8)2 (mp-540731) | 0.6953 | 0.011 | 4 |
CoB12H28(NO15)2 (mp-735475) | 0.6202 | 0.019 | 5 |
ZnH20S2(NO7)2 (mp-707039) | 0.6978 | 0.164 | 5 |
Mn2PH2CO7 (mp-762591) | 0.7162 | 0.016 | 5 |
Li3CrH12(CO3)6 (mp-776855) | 0.5834 | 0.068 | 5 |
CoH16C3N8O7 (mp-744002) | 0.7043 | 0.120 | 5 |
MgP2H20C4(N2O3)4 (mp-504807) | 0.5267 | 0.025 | 6 |
CdH20C4S4(NO6)2 (mp-24273) | 0.6673 | 0.201 | 6 |
ScH24C3S3(N3O5)3 (mp-559113) | 0.4659 | 0.024 | 6 |
CaP2H20C4(N2O3)4 (mp-540920) | 0.5432 | 0.021 | 6 |
AlH18CS2N3O14 (mp-721813) | 0.5902 | 0.018 | 6 |
ZnCrH28C6N12Cl5O8 (mp-744711) | 0.4647 | 0.400 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv H C S N O |
Final Energy/Atom-6.0266 eV |
Corrected Energy-1016.3058 eV
-1016.3058 eV = -988.3695 eV (uncorrected energy) - 27.9363 eV (MP Anion Correction)
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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)