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-3.264 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density1.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.461 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 MauguinP42/mmc [131] |
Hall-P 4c 2 |
Point Group4/mmm |
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.
Apply Gaussian smoothing:
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 0 0> | <0 0 1> | 254.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 254.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 203.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 274.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 324.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 254.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 274.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 209.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 152.6 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 209.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 254.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 50.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 203.5 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 254.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 203.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 324.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 152.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 274.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 152.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 194.4 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 129.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 152.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 305.2 |
Al (mp-134) | <1 1 0> | <1 1 1> | 209.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 254.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 254.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 254.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 324.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 274.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 305.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 152.6 |
LaF3 (mp-905) | <1 0 1> | <1 1 0> | 274.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 305.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 247.2 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 254.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 194.4 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 247.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 254.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 203.5 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 254.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 247.2 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 254.4 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 254.4 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 91.6 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 274.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 247.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 274.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 324.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 274.9 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.93 | 0.00 | 0.00 |
0.00 | 1.93 | 0.00 |
0.00 | 0.00 | 1.96 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.27 | 0.00 | 0.00 |
0.00 | 3.27 | 0.00 |
0.00 | 0.00 | 3.46 |
Polycrystalline dielectric constant
εpoly∞
1.94
|
Polycrystalline dielectric constant
εpoly
3.33
|
Refractive Index n1.39 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPO4 (mp-5724) | 0.3881 | 0.003 | 3 |
AlPO4 (mp-5859) | 0.3939 | 0.011 | 3 |
AlPO4 (mp-557362) | 0.3631 | 0.010 | 3 |
AlPO4 (mp-667363) | 0.3923 | 0.014 | 3 |
AlPO4 (mp-1019510) | 0.3634 | 0.010 | 3 |
CsBeAsO4 (mp-9113) | 0.7063 | 0.000 | 4 |
RbAlSiO4 (mp-6434) | 0.6911 | 0.000 | 4 |
CsFeSiO4 (mp-644325) | 0.7052 | 0.000 | 4 |
Cs2MgSi5O12 (mp-1019610) | 0.6921 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.6244 | 0.000 | 4 |
SiO2 (mp-560064) | 0.2404 | 0.014 | 2 |
SiO2 (mp-600071) | 0.1748 | 0.013 | 2 |
CeSe2 (mp-1080628) | 0.2339 | 0.522 | 2 |
CrN2 (mp-1097032) | 0.2396 | 0.368 | 2 |
SiO2 (mp-600051) | 0.2439 | 0.014 | 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-7.9022 eV |
Corrected Energy-200.8901 eV
-200.8901 eV = -189.6534 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)