material
SiO2
ID:
mp-600067
DOI:
10.17188/1277264
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-3.250 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density1.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.740 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 MauguinI4m2 [119] |
HallI 4 2 |
Point Group42m |
Crystal Systemtetragonal |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
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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 |
|---|---|---|---|
| CoSiO4 (mp-633897) | 0.4110 | 0.356 | 3 |
| BeCrO4 (mp-770887) | 0.3746 | 0.011 | 3 |
| AlPO4 (mp-557757) | 0.4120 | 0.015 | 3 |
| AlPO4 (mp-683883) | 0.4314 | 0.018 | 3 |
| AlPO4 (mp-1019511) | 0.3660 | 0.025 | 3 |
| CsBeAsO4 (mp-9113) | 0.5399 | 0.000 | 4 |
| KAlSi3O8 (mp-697670) | 0.5728 | 0.000 | 4 |
| K2Al2Si3O10 (mp-1019744) | 0.6091 | 0.018 | 4 |
| Cs2MgSi5O12 (mp-1019610) | 0.5606 | 0.000 | 4 |
| Rb2MgSi5O12 (mp-1020860) | 0.5710 | 0.000 | 4 |
| SiO2 (mp-600006) | 0.3010 | 0.032 | 2 |
| SiO2 (mp-600076) | 0.3011 | 0.028 | 2 |
| SiO2 (mp-600070) | 0.2666 | 0.017 | 2 |
| SiO2 (mp-600057) | 0.2179 | 0.018 | 2 |
| SiO2 (mp-554755) | 0.3080 | 0.018 | 2 |
| KBaAl3Si5O16 (mp-677121) | 0.7143 | 0.009 | 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-7.8885 eV |
Corrected Energy-701.1035 eV
Uncorrected energy = -662.6315 eV
Composition-based energy adjustment (-0.687 eV/atom x 56.0 atoms) = -38.4720 eV
Corrected energy = -701.1035 eV
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Detailed input parameters and outputs for all calculations
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User remarks:
- SiO2 Zeolites
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)