material
SiO2
ID:
mp-558326
DOI:
10.17188/1270282
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-3.266 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density1.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.587 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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
-
Select radiation source:
- 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 |
|---|---|---|---|
| AlPO4 (mp-557362) | 0.3330 | 0.010 | 3 |
| AlPO4 (mp-558056) | 0.3536 | 0.011 | 3 |
| Be(PO3)2 (mp-560521) | 0.3821 | 0.003 | 3 |
| AlPO4 (mp-667363) | 0.3644 | 0.014 | 3 |
| AlPO4 (mp-1019510) | 0.3512 | 0.010 | 3 |
| RbAlSiO4 (mp-6434) | 0.7323 | 0.000 | 4 |
| CsAlSiO4 (mp-561457) | 0.7159 | 0.000 | 4 |
| CsBePO4 (mp-15395) | 0.6178 | 0.000 | 4 |
| SiO2 (mp-557881) | 0.0713 | 0.013 | 2 |
| SiO2 (mp-554682) | 0.1328 | 0.011 | 2 |
| SiO2 (mp-558351) | 0.1245 | 0.013 | 2 |
| SiO2 (mp-554946) | 0.1343 | 0.011 | 2 |
| SiO2 (mp-530546) | 0.1321 | 0.012 | 2 |
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-7.9052 eV |
Corrected Energy-904.3240 eV
-904.3240 eV = -853.7591 eV (uncorrected energy) - 50.5649 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 249037
Submitted by
User remarks:
- Zeolite SUZ-4
- Tecto-silicate
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)