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-3.270 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. |
Density1.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.514 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/m [12] |
Hall-C 2y |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 146.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 146.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 146.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 146.3 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 -1> | 192.5 |
SiC (mp-8062) | <1 0 0> | <1 0 -1> | 192.5 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 146.3 |
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-557362) | 0.4299 | 0.010 | 3 |
AlPO4 (mp-557842) | 0.4484 | 0.011 | 3 |
AlPO4 (mp-558056) | 0.3780 | 0.011 | 3 |
Be(PO3)2 (mp-560521) | 0.3992 | 0.003 | 3 |
AlPO4 (mp-1019510) | 0.3820 | 0.010 | 3 |
RbAlSiO4 (mp-6434) | 0.6615 | 0.000 | 4 |
CsAlSiO4 (mp-561457) | 0.6618 | 0.000 | 4 |
CsSi2HO5 (mp-557780) | 0.7008 | 0.005 | 4 |
KBePO4 (mp-7324) | 0.6936 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.6012 | 0.000 | 4 |
SiO2 (mp-600037) | 0.1798 | 0.018 | 2 |
SiO2 (mp-600111) | 0.1901 | 0.019 | 2 |
SiO2 (mp-653763) | 0.1775 | 0.017 | 2 |
SiO2 (mp-680204) | 0.1875 | 0.013 | 2 |
CeSe2 (mp-1080854) | 0.1890 | 0.522 | 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-7.9078 eV |
Corrected Energy-703.5831 eV
-703.5831 eV = -664.2549 eV (uncorrected energy) - 39.3282 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)