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-3.265 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density2.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.630 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 MauguinP43212 [96] |
HallP 4nw 2abw |
Point Group422 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 282.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 200.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 282.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 57.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 288.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 200.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 264.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 282.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 173.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 264.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 200.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 94.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 173.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 266.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 264.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 288.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 282.8 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 264.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 266.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 266.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 200.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 266.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 57.7 |
BN (mp-984) | <1 1 0> | <1 0 0> | 66.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 266.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 266.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 230.7 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 266.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 173.0 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 264.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 333.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 230.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 288.3 |
Al (mp-134) | <1 0 0> | <1 0 1> | 264.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 282.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 200.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 264.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 200.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 173.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 230.7 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 230.7 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 230.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 288.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 230.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 230.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 288.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 115.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 288.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 333.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 288.3 |
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 | 0.01415 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.01415 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.01415 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 | 2.32 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.60 | 0.00 | 0.00 |
0.00 | 4.60 | 0.00 |
0.00 | 0.00 | 4.17 |
Polycrystalline dielectric constant
εpoly∞
2.34
|
Polycrystalline dielectric constant
εpoly
4.45
|
Refractive Index n1.53 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BePO4 (mp-760410) | 0.2948 | 0.063 | 3 |
AlPO4 (mp-707977) | 0.3533 | 0.010 | 3 |
AlPO4 (mp-560151) | 0.3618 | 0.013 | 3 |
AlPO4 (mp-541338) | 0.3674 | 0.012 | 3 |
AlPO4 (mp-559145) | 0.3848 | 0.013 | 3 |
Cs2MgSi5O12 (mp-1019610) | 0.7336 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.6985 | 0.000 | 4 |
SiO2 (mp-556218) | 0.1361 | 0.008 | 2 |
SiO2 (mp-18280) | 0.1524 | 0.008 | 2 |
CeSe2 (mp-1080363) | 0.1526 | 0.524 | 2 |
CeSe2 (mp-1080635) | 0.1492 | 0.525 | 2 |
CrN2 (mp-1096928) | 0.1351 | 0.365 | 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-7.9033 eV |
Corrected Energy-301.3741 eV
-301.3741 eV = -284.5192 eV (uncorrected energy) - 16.8550 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)