material
SiO2
ID:
mp-530546
DOI:
10.17188/1263241
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 OrderingUnknown |
Formation Energy / Atom-3.275 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density1.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.561 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 MauguinP6/m [175] |
Hall-P 6 |
Point Group6/m |
Crystal Systemhexagonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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 |
|---|---|---|---|
| TcH4NO4 (mp-23925) | 0.5812 | 0.027 | 4 |
| CsZnPO4 (mp-18673) | 0.5733 | 0.014 | 4 |
| CsBePO4 (mp-15395) | 0.5728 | 0.000 | 4 |
| ReH4NO4 (mp-24128) | 0.5857 | 0.000 | 4 |
| Cs2MgSi5O12 (mp-1019610) | 0.5983 | 0.000 | 4 |
| SiO2 (mp-561181) | 0.2376 | 0.015 | 2 |
| SiO2 (mp-557881) | 0.2401 | 0.013 | 2 |
| SiO2 (mp-17279) | 0.1862 | 0.015 | 2 |
| SiO2 (mp-554946) | 0.1848 | 0.011 | 2 |
| SiO2 (mp-532105) | 0.2363 | 0.010 | 2 |
| AlPO4 (mp-557362) | 0.2750 | 0.009 | 3 |
| AlPO4 (mp-554273) | 0.3004 | 0.012 | 3 |
| AlPO4 (mp-558056) | 0.3516 | 0.010 | 3 |
| AlPO4 (mp-667363) | 0.2375 | 0.012 | 3 |
| AlPO4 (mp-707977) | 0.2692 | 0.010 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: O Si |
Final Energy/Atom-7.9058 eV |
Corrected Energy-1356.5938 eV
-1356.5938 eV = -1280.7465 eV (uncorrected energy) - 75.8473 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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User remarks:
- ordering of disordered crystal
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)