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-3.246 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density2.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.650 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 MauguinI42m [121] |
HallI 4 2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 216.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 230.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 114.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 230.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 230.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 256.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 256.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 85.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 306.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 229.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 256.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 170.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 85.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 85.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 170.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 230.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 230.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 306.7 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 256.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 230.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 306.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 216.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 230.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 85.3 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 306.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 306.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 230.1 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 256.0 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 256.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 256.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 216.9 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 108.5 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 229.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 85.3 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 153.4 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 85.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 306.7 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 230.1 |
Si (mp-149) | <1 1 1> | <0 0 1> | 256.0 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 306.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 1> | 114.7 |
C (mp-48) | <1 1 1> | <1 0 0> | 306.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 216.9 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 230.1 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 153.4 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 170.7 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 216.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 230.1 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 306.7 |
GaTe (mp-542812) | <0 0 1> | <1 0 1> | 229.5 |
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 | -0.00155 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.03902 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.03902 |
Piezoelectric Modulus ‖eij‖max0.03902 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.24 | 0.00 | 0.00 |
0.00 | 2.26 | 0.00 |
0.00 | 0.00 | 2.26 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.96 | 0.00 | 0.00 |
0.00 | 4.15 | 0.00 |
0.00 | 0.00 | 4.15 |
Polycrystalline dielectric constant
εpoly∞
2.26
|
Polycrystalline dielectric constant
εpoly
4.09
|
Refractive Index n1.50 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CoPO4 (mp-540391) | 0.4549 | 0.196 | 3 |
AlPO4 (mp-558056) | 0.4847 | 0.011 | 3 |
AlPO4 (mp-560815) | 0.4698 | 0.030 | 3 |
AlPO4 (mp-1019510) | 0.4771 | 0.010 | 3 |
CoPO4 (mp-694829) | 0.4507 | 0.196 | 3 |
RbAlSiO4 (mp-6434) | 0.5583 | 0.000 | 4 |
CsAlSiO4 (mp-561457) | 0.5023 | 0.000 | 4 |
CsFeSiO4 (mp-644325) | 0.5430 | 0.000 | 4 |
KBePO4 (mp-7324) | 0.5586 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.6024 | 0.000 | 4 |
SiO2 (mp-555483) | 0.2361 | 0.018 | 2 |
CeSe2 (mp-1080256) | 0.0728 | 0.516 | 2 |
CeSe2 (mp-1080326) | 0.2422 | 0.516 | 2 |
CeSe2 (mp-1080344) | 0.2104 | 0.507 | 2 |
SiO2 (mp-557465) | 0.2229 | 0.019 | 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-7.8846 eV |
Corrected Energy-200.4667 eV
-200.4667 eV = -189.2300 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)