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-3.255 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density1.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.472 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 MauguinP42/mmc [131] |
Hall-P 4c 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
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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 |
---|---|---|---|
AlPO4 (mp-5440) | 0.5631 | 0.012 | 3 |
AlPO4 (mp-557362) | 0.5538 | 0.010 | 3 |
AlPO4 (mp-558056) | 0.5603 | 0.011 | 3 |
Be(PO3)2 (mp-560521) | 0.5251 | 0.003 | 3 |
AlPO4 (mp-1019510) | 0.5222 | 0.010 | 3 |
RbAlSiO4 (mp-6434) | 0.7179 | 0.000 | 4 |
KBePO4 (mp-7324) | 0.7482 | 0.000 | 4 |
Cs2MgSi5O12 (mp-1019610) | 0.7240 | 0.000 | 4 |
Rb2MgSi5O12 (mp-1020860) | 0.7455 | 0.000 | 4 |
SiO2 (mp-600054) | 0.1650 | 0.018 | 2 |
SiO2 (mp-639558) | 0.1817 | 0.015 | 2 |
SiO2 (mp-560064) | 0.2803 | 0.014 | 2 |
SiO2 (mp-561181) | 0.3313 | 0.015 | 2 |
SiO2 (mp-600065) | 0.2373 | 0.021 | 2 |
Explore more synthesis descriptions for materials of composition SiO2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si O |
Final Energy/Atom-7.8938 eV |
Corrected Energy-1605.5047 eV
-1605.5047 eV = -1515.6116 eV (uncorrected energy) - 89.8931 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)