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-3.195 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density2.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.384 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 248.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 301.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 301.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 250.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 -1 0> | 249.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 191.8 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 110.9 |
AlN (mp-661) | <1 0 1> | <1 -1 1> | 230.6 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 137.2 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 200.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 116.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 200.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 -1> | 262.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 270.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 270.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 283.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 274.0 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 154.8 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 116.1 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 151.6 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 184.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 193.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 247.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 193.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 274.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 246.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 278.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 319.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 270.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 283.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 184.9 |
CdS (mp-672) | <0 0 1> | <1 -1 -1> | 168.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 139.1 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 258.8 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 184.9 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 148.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 116.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 177.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 295.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 270.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 320.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 270.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 1> | 288.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 274.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 328.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 191.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 148.3 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 221.8 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 147.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 193.5 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.01630 | -0.03125 | -0.05112 | -0.01792 | 0.03209 | 0.02159 |
0.10035 | -0.05918 | -0.00698 | 0.02656 | 0.01066 | -0.03624 |
0.02014 | 0.02562 | -0.04138 | -0.02583 | 0.02534 | 0.00367 |
Piezoelectric Modulus ‖eij‖max0.12895 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
3.00000 |
-2.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.30 | -0.03 | 0.03 |
-0.03 | 2.21 | -0.02 |
0.03 | -0.02 | 2.31 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.09 | -0.24 | 0.19 |
-0.24 | 3.58 | -0.07 |
0.19 | -0.07 | 4.16 |
Polycrystalline dielectric constant
εpoly∞
2.27
|
Polycrystalline dielectric constant
εpoly
3.94
|
Refractive Index n1.51 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CoSiO4 (mp-633897) | 0.4638 | 0.356 | 3 |
BeCrO4 (mp-770887) | 0.3753 | 0.011 | 3 |
NiPO4 (mp-705637) | 0.5097 | 0.537 | 3 |
PNO (mp-36779) | 0.4951 | 0.015 | 3 |
AlPO4 (mp-558088) | 0.4379 | 0.025 | 3 |
CsBeAsO4 (mp-9113) | 0.6416 | 0.000 | 4 |
CsSi3HO7 (mp-758180) | 0.4713 | 0.002 | 4 |
KAlSi3O8 (mp-697670) | 0.6244 | 0.000 | 4 |
K2Al2Si3O10 (mp-1019744) | 0.5715 | 0.018 | 4 |
Rb2MgSi5O12 (mp-1080284) | 0.6448 | 0.017 | 4 |
SiO2 (mp-557873) | 0.1894 | 0.061 | 2 |
SiO2 (mp-558569) | 0.1691 | 0.073 | 2 |
SiO2 (mp-560131) | 0.2595 | 0.092 | 2 |
CeSe2 (mp-1080267) | 0.1791 | 0.505 | 2 |
CeSe2 (mp-1080636) | 0.2073 | 0.506 | 2 |
KBaAl3Si5O16 (mp-677121) | 0.7309 | 0.009 | 5 |
RbB2P2HO9 (mp-758281) | 0.6426 | 0.000 | 5 |
RbZnB(PO4)2 (mp-557658) | 0.7196 | 0.000 | 5 |
CsZnB(PO4)2 (mp-560244) | 0.6785 | 0.000 | 5 |
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-7.8335 eV |
Corrected Energy-99.4986 eV
Uncorrected energy = -94.0026 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -99.4986 eV
|
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)