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-3.186 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density2.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.176 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 [5] |
HallC 2y |
Point Group2 |
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%)
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <1 0 0> | 230.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 299.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 191.3 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 204.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 229.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 138.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 68.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 235.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 92.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 299.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 230.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 230.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 230.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 306.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 140.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 153.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 191.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 267.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 92.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 138.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 322.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 229.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 230.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 136.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 161.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 184.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 68.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 235.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 230.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 58.8 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 234.2 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 68.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 267.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 191.3 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 242.4 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 272.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 191.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 176.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 176.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 267.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 276.3 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 68.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 191.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 176.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 267.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 138.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 294.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 230.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 306.1 |
BN (mp-984) | <1 1 1> | <1 0 1> | 242.4 |
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) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00987 | 0.00000 | 0.08284 |
-0.04218 | 0.13758 | 0.12216 | 0.00000 | -0.03047 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.10744 |
Piezoelectric Modulus ‖eij‖max0.19120 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.40 | 0.00 | -0.00 |
0.00 | 2.41 | 0.00 |
-0.00 | 0.00 | 2.51 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.31 | 0.00 | 0.09 |
0.00 | 4.39 | 0.00 |
0.09 | 0.00 | 5.42 |
Polycrystalline dielectric constant
εpoly∞
2.44
|
Polycrystalline dielectric constant
εpoly
4.71
|
Refractive Index n1.56 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CoSiO4 (mp-633897) | 0.4505 | 0.356 | 3 |
BeCrO4 (mp-770887) | 0.4228 | 0.011 | 3 |
Be(PO3)2 (mp-27588) | 0.4508 | 0.000 | 3 |
AlPO4 (mp-5440) | 0.4612 | 0.012 | 3 |
AlPO4 (mp-557757) | 0.4629 | 0.015 | 3 |
CsBeAsO4 (mp-9113) | 0.4934 | 0.000 | 4 |
RbAlSiO4 (mp-6434) | 0.5811 | 0.000 | 4 |
KBePO4 (mp-7324) | 0.5782 | 0.000 | 4 |
KAlSi3O8 (mp-697670) | 0.5780 | 0.000 | 4 |
Cs2MgSi5O12 (mp-1019610) | 0.5881 | 0.000 | 4 |
SiO2 (mp-555147) | 0.3650 | 0.089 | 2 |
SiO2 (mp-560203) | 0.3588 | 0.044 | 2 |
CeSe2 (mp-1080329) | 0.3577 | 0.507 | 2 |
CrN2 (mp-1096888) | 0.3373 | 0.435 | 2 |
CrN2 (mp-1096894) | 0.2716 | 0.458 | 2 |
KBaAl3Si5O16 (mp-677121) | 0.7395 | 0.009 | 5 |
CsZnB(PO4)2 (mp-560244) | 0.7110 | 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-7.8244 eV |
Corrected Energy-99.5110 eV
-99.5110 eV = -93.8927 eV (uncorrected energy) - 5.6183 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)