material
SiO2
ID:
mp-560954
DOI:
10.17188/1271743
Final Magnetic Moment-0.000 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-3.115 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.169 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. |
Density2.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap4.479 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 MauguinI4122 [98] |
HallI 4bw 2bw |
Point Group422 |
Crystal Systemtetragonal |
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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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 338.0 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 202.8 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 304.2 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 270.4 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.8 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 186.6 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.0 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 270.4 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 136.2 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.0 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 304.2 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 304.2 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.8 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 186.6 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 33.8 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 169.0 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 169.0 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 236.6 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 270.4 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 33.8 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 236.6 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 270.4 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 236.6 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 304.2 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 169.0 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 169.0 |
| TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 236.6 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 304.2 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 169.0 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 169.0 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 304.2 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 135.2 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 136.2 |
| GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 169.0 |
| GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 67.6 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 202.8 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 304.2 |
| TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 304.2 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 169.0 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 270.4 |
| BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 186.6 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 169.0 |
| NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 270.4 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 304.2 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 338.0 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 202.8 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 264.0 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 169.0 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 135.2 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CsMgPO4 (mp-18329) | 0.7173 | 0.000 | 4 |
| SiO2 (mp-559860) | 0.2283 | 0.160 | 2 |
| SiO2 (mp-559389) | 0.5443 | 0.252 | 2 |
| SiO2 (mp-561291) | 0.6388 | 0.146 | 2 |
| SiO2 (mp-555497) | 0.6267 | 0.250 | 2 |
| SiO2 (mp-545719) | 0.4696 | 0.150 | 2 |
| Si2Hg6O7 (mp-28712) | 0.7387 | 0.000 | 3 |
| AlPO4 (mp-560815) | 0.5956 | 0.029 | 3 |
| Ag2CN2 (mp-574486) | 0.7350 | 0.260 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: Si O |
Final Energy/Atom-7.7461 eV |
Corrected Energy-197.1420 eV
-197.1420 eV = -185.9054 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 170529
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)