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-3.205 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 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. |
Density2.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.329 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 MauguinP4n2 [118] |
HallP 4 2n |
Point Group42m |
Crystal Systemtetragonal |
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) | <0 0 1> | <1 0 0> | 296.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 296.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 345.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 345.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 239.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 137.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 275.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 191.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 239.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 345.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 247.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 335.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 345.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 206.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 209.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 169.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 206.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 137.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 275.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 68.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 84.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 247.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 143.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 49.4 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 209.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 68.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 84.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 345.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 206.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 139.7 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 69.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 345.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 206.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 345.8 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 275.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 296.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 335.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 239.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 148.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 239.6 |
Al (mp-134) | <1 1 0> | <1 0 1> | 68.8 |
Al (mp-134) | <1 1 1> | <1 1 1> | 84.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 345.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 296.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 287.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 206.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 239.6 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 206.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 191.7 |
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 | 0.00000 | 0.02308 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.02308 | 0.00000 | 0.00000 |
0.00750 | -0.00750 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.02308 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.35 | 0.00 | 0.00 |
0.00 | 2.35 | 0.00 |
0.00 | 0.00 | 2.26 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.50 | 0.00 | 0.00 |
0.00 | 4.50 | 0.00 |
0.00 | 0.00 | 3.73 |
Polycrystalline dielectric constant
εpoly∞
2.32
|
Polycrystalline dielectric constant
εpoly
4.24
|
Refractive Index n1.52 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CoSiO4 (mp-633897) | 0.5675 | 0.356 | 3 |
BeCrO4 (mp-770887) | 0.4578 | 0.011 | 3 |
AlPO4 (mp-5440) | 0.6043 | 0.012 | 3 |
AlPO4 (mp-557757) | 0.5914 | 0.015 | 3 |
AlPO4 (mp-1019511) | 0.4904 | 0.025 | 3 |
CsBeAsO4 (mp-9113) | 0.5229 | 0.000 | 4 |
RbAlSiO4 (mp-6434) | 0.5516 | 0.000 | 4 |
NaAlSi3O8 (mp-721988) | 0.5451 | 0.000 | 4 |
KBePO4 (mp-7324) | 0.5216 | 0.000 | 4 |
K2Al2Si3O10 (mp-1019744) | 0.5082 | 0.018 | 4 |
CeSe2 (mp-1080308) | 0.2285 | 0.510 | 2 |
SiO2 (mp-560203) | 0.4566 | 0.044 | 2 |
CeSe2 (mp-1080329) | 0.3391 | 0.507 | 2 |
CrN2 (mp-1096888) | 0.3381 | 0.435 | 2 |
CrN2 (mp-1096894) | 0.4180 | 0.458 | 2 |
KBaAl3Si5O16 (mp-677121) | 0.6752 | 0.009 | 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-7.8429 eV |
Corrected Energy-199.4673 eV
-199.4673 eV = -188.2306 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)