material
SiO2
ID:
mp-558564
DOI:
10.17188/1270393
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-3.189 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density1.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.511 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| BN (mp-984) | <0 0 1> | <0 1 0> | 186.6 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 311.0 |
| MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 214.6 |
| MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 214.6 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 186.6 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 311.0 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 107.3 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 311.0 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 248.1 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 248.8 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 248.1 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 214.6 |
| MgO (mp-1265) | <1 1 0> | <0 1 0> | 311.0 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 248.8 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 214.6 |
| YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 248.8 |
| GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 311.0 |
| GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 214.6 |
| Mg (mp-153) | <1 0 1> | <0 1 0> | 248.8 |
| TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 214.6 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 186.6 |
| Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 311.0 |
| C (mp-48) | <1 0 0> | <0 1 0> | 311.0 |
| ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 311.0 |
| ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 124.4 |
| YAlO3 (mp-3792) | <0 1 1> | <0 1 0> | 248.8 |
| SiC (mp-8062) | <1 0 0> | <0 1 0> | 248.8 |
| CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 124.4 |
| SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 214.6 |
| Ni (mp-23) | <1 1 0> | <0 1 0> | 311.0 |
| BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 311.0 |
| NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 214.6 |
| Ga2O3 (mp-886) | <1 1 1> | <0 1 0> | 248.8 |
| C (mp-48) | <1 0 1> | <0 1 0> | 311.0 |
| C (mp-48) | <1 1 1> | <0 1 0> | 311.0 |
| ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 311.0 |
| ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 311.0 |
| ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 311.0 |
| CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 311.0 |
| MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 311.0 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| K2Zn(Si2O5)2 (mp-555568) | 0.5473 | 0.000 | 4 |
| CsBeAsO4 (mp-9113) | 0.5342 | 0.000 | 4 |
| LiB(SO4)2 (mp-1020106) | 0.4781 | 0.000 | 4 |
| KAlSi3O8 (mp-697670) | 0.4800 | 0.000 | 4 |
| K2Al2Si3O10 (mp-1019744) | 0.5547 | 0.018 | 4 |
| SiO2 (mp-557873) | 0.3766 | 0.069 | 2 |
| SiO2 (mp-556994) | 0.3518 | 0.085 | 2 |
| SiO2 (mp-558569) | 0.2830 | 0.073 | 2 |
| SiO2 (mp-556553) | 0.4308 | 0.095 | 2 |
| SiO2 (mp-556319) | 0.3925 | 0.122 | 2 |
| BeCrO4 (mp-770887) | 0.4159 | 0.003 | 3 |
| AlPO4 (mp-1019511) | 0.3696 | 0.025 | 3 |
| NiPO4 (mp-540328) | 0.4492 | 0.139 | 3 |
| AlPO4 (mp-558088) | 0.4484 | 0.025 | 3 |
| MnPO4 (mp-704492) | 0.4579 | 0.100 | 3 |
| KBaAl3Si5O16 (mp-677121) | 0.6188 | 0.011 | 5 |
| RbZnB(PO4)2 (mp-557658) | 0.6645 | 0.000 | 5 |
| CsZnB(PO4)2 (mp-560244) | 0.5896 | 0.000 | 5 |
| KBa7Al15Si17O64 (mp-706815) | 0.7445 | 0.024 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: Si O |
Final Energy/Atom-7.8193 eV |
Corrected Energy-298.3495 eV
-298.3495 eV = -281.4946 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 170494
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)