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 OrderingNon-magnetic |
Formation Energy / Atom-3.274 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 |
Band Structure
Density of States
sign indicates spin ↑ ↓
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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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) | 0.5953 | 0.027 | 4 |
| CsZnPO4 (mp-18673) | 0.5961 | 0.014 | 4 |
| CsBePO4 (mp-15395) | 0.4699 | 0.000 | 4 |
| ReH4NO4 (mp-24128) | 0.5881 | 0.000 | 4 |
| CsAlSiO4 (mp-561457) | 0.5612 | 0.000 | 4 |
| SiO2 (mp-553945) | 0.1920 | 0.011 | 2 |
| SiO2 (mp-600055) | 0.1654 | 0.013 | 2 |
| SiO2 (mp-557881) | 0.1416 | 0.013 | 2 |
| SiO2 (mp-558351) | 0.1400 | 0.013 | 2 |
| SiO2 (mp-667373) | 0.1641 | 0.010 | 2 |
| AlPO4 (mp-557362) | 0.1859 | 0.009 | 3 |
| AlPO4 (mp-554273) | 0.2523 | 0.012 | 3 |
| AlPO4 (mp-558056) | 0.2251 | 0.010 | 3 |
| AlPO4 (mp-667363) | 0.1758 | 0.012 | 3 |
| AlPO4 (mp-1019510) | 0.2533 | 0.010 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: Si O |
Final Energy/Atom-7.9043 eV |
Corrected Energy-904.2307 eV
-904.2307 eV = -853.6658 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
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)