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 OrderingNM |
Formation Energy / Atom-3.273 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density2.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.538 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 253.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 236.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 124.9 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 170.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 291.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 208.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 291.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 189.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 291.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 124.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 235.1 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 298.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 83.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 249.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 236.9 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 253.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 189.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 124.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 124.9 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 236.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 291.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 83.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 -1> | 245.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 331.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 333.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 235.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 333.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 291.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 189.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 170.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 236.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 279.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 331.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 156.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 140.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 166.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 208.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 333.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 253.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 333.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 142.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 163.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 208.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 333.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 333.1 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 341.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 331.7 |
MoS2 (mp-1434) | <1 0 1> | <1 1 1> | 210.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 333.1 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.32 | 0.00 | -0.01 |
0.00 | 2.34 | 0.00 |
-0.01 | 0.00 | 2.33 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.20 | 0.00 | -0.10 |
0.00 | 4.34 | 0.00 |
-0.10 | 0.00 | 4.14 |
Polycrystalline dielectric constant
εpoly∞
2.33
|
Polycrystalline dielectric constant
εpoly
4.22
|
Refractive Index n1.53 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnV3O8 (mp-776985) | 0.2983 | 0.060 | 3 |
Ti(SiO3)2 (mvc-6739) | 0.2967 | 0.044 | 3 |
Co(SiO3)2 (mvc-7082) | 0.2800 | 0.260 | 3 |
Cr(SiO3)2 (mvc-7086) | 0.3043 | 0.198 | 3 |
AlPO4 (mp-1019513) | 0.3250 | 0.012 | 3 |
CsBeAsO4 (mp-9113) | 0.5572 | 0.000 | 4 |
KSi2BO6 (mp-1019889) | 0.7128 | 0.000 | 4 |
K2Al2Si3O10 (mp-1019744) | 0.7138 | 0.018 | 4 |
Cs2MgSi5O12 (mp-1019610) | 0.5665 | 0.000 | 4 |
Rb2MgSi5O12 (mp-1020860) | 0.6576 | 0.000 | 4 |
SiO2 (mp-555251) | 0.2109 | 0.011 | 2 |
SiO2 (mp-600015) | 0.2184 | 0.011 | 2 |
SiO2 (mp-600014) | 0.2140 | 0.011 | 2 |
CeSe2 (mp-1080277) | 0.1771 | 0.518 | 2 |
SiO2 (mp-32895) | 0.2199 | 0.016 | 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-7.9113 eV |
Corrected Energy-201.1075 eV
-201.1075 eV = -189.8708 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
|
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)