Final Magnetic Moment0.260 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.937 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.341 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 Gap0.360 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
Ag (mp-124) | <1 0 0> | <0 1 0> | 277.9 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 277.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 194.6 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 194.6 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 277.9 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 194.6 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 277.9 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 277.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 185.2 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 194.6 |
Au (mp-81) | <1 0 0> | <0 1 0> | 277.9 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPO4 (mp-5440) | 0.6105 | 0.012 | 3 |
AlPO4 (mp-557362) | 0.6138 | 0.010 | 3 |
Be(PO3)2 (mp-560521) | 0.5994 | 0.003 | 3 |
AlPO4 (mp-667363) | 0.6124 | 0.014 | 3 |
AlPO4 (mp-1019510) | 0.5940 | 0.010 | 3 |
NaAlSi3O8 (mp-721988) | 0.6947 | 0.000 | 4 |
BaBeSiO4 (mp-550751) | 0.7152 | 0.000 | 4 |
KBePO4 (mp-7324) | 0.7200 | 0.000 | 4 |
Cs2MgSi5O12 (mp-1019610) | 0.6841 | 0.000 | 4 |
Rb2MgSi5O12 (mp-1020860) | 0.6993 | 0.000 | 4 |
SiO2 (mp-600080) | 0.4777 | 0.022 | 2 |
SiO2 (mp-600054) | 0.4453 | 0.018 | 2 |
SiO2 (mp-639558) | 0.4317 | 0.015 | 2 |
SiO2 (mp-600071) | 0.4817 | 0.013 | 2 |
SiO2 (mp-600065) | 0.4753 | 0.021 | 2 |
Explore more synthesis descriptions for materials of composition SiO2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si O |
Final Energy/Atom-7.5749 eV |
Corrected Energy-386.0703 eV
-386.0703 eV = -363.5970 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction)
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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)