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. |
Density1.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.440 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
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.
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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> | 263.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 263.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 263.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 263.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 263.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 87.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 263.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 263.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 263.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 263.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 175.8 |
C (mp-66) | <1 1 1> | <1 0 0> | 87.9 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 263.6 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 263.6 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 124.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 208.1 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 263.6 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 263.6 |
C (mp-48) | <1 1 0> | <1 0 0> | 263.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 87.9 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 263.6 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 263.6 |
GaSb (mp-1156) | <1 1 1> | <1 0 0> | 263.6 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 263.6 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 263.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 87.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 208.1 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 248.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 104.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 208.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 263.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 87.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 263.6 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 263.6 |
PbS (mp-21276) | <1 1 1> | <1 1 0> | 124.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 208.1 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 263.6 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 263.6 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 104.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 263.6 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 104.0 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 263.6 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 263.6 |
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 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00000 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.01 | 0.00 | 0.00 |
0.00 | 1.96 | 0.00 |
0.00 | 0.00 | 1.96 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.60 | 0.00 | 0.00 |
0.00 | 3.41 | 0.00 |
0.00 | 0.00 | 3.41 |
Polycrystalline dielectric constant
εpoly∞
1.98
|
Polycrystalline dielectric constant
εpoly
3.47
|
Refractive Index n1.41 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPO4 (mp-5724) | 0.4435 | 0.003 | 3 |
AlPO4 (mp-5859) | 0.3851 | 0.011 | 3 |
AlPO4 (mp-37990) | 0.3523 | 0.014 | 3 |
AlPO4 (mp-557842) | 0.3530 | 0.011 | 3 |
AlPO4 (mp-675254) | 0.3654 | 0.012 | 3 |
CsAlSiO4 (mp-561457) | 0.7099 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.5826 | 0.000 | 4 |
SiO2 (mp-559313) | 0.1206 | 0.009 | 2 |
SiO2 (mp-7648) | 0.1403 | 0.007 | 2 |
SiO2 (mp-600023) | 0.1435 | 0.014 | 2 |
SiO2 (mp-600018) | 0.1061 | 0.012 | 2 |
CeSe2 (mp-1098707) | 0.0678 | 0.527 | 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-7.9032 eV |
Corrected Energy-200.9133 eV
-200.9133 eV = -189.6767 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)