material
SiO2
ID:
mp-556068
DOI:
10.17188/1269152
Final Magnetic Moment0.001 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-3.143 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.135 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. |
Density0.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap6.181 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 MauguinIm3m [229] |
Hall-I 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
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- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| SiO2 (mp-600096) | 0.3784 | 0.139 | 2 |
| CrN2 (mp-1016078) | 0.1536 | 0.535 | 2 |
| SiO2 (mp-559829) | 0.3282 | 0.137 | 2 |
| SiO2 (mp-600050) | 0.4284 | 0.064 | 2 |
| CrN2 (mp-1096886) | 0.4574 | 0.409 | 2 |
| RbB2P2HO9 (mp-758281) | 0.7143 | 0.000 | 5 |
Synthesis Descriptions
Explore more synthesis descriptions for materials of composition SiO2.
Text computed by synthesisproject.org.
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si O |
Final Energy/Atom-7.7814 eV |
Corrected Energy-593.9691 eV
-593.9691 eV = -560.2591 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 170475
Submitted by
User remarks:
- Zeolite
- Silicon dioxide
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)