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-3.101 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.177 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. |
Density2.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.190 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 MauguinI212121 [24] |
HallI 2b 2c |
Point Group222 |
Crystal Systemorthorhombic |
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) | <0 0 1> | <0 0 1> | 277.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 297.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 297.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 138.7 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 299.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 225.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 195.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 218.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 218.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 138.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 297.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 263.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 158.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 218.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 158.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 317.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 257.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 225.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 198.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 329.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 137.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 158.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 336.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 225.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 225.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 293.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 178.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 218.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 275.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 297.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 257.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 138.7 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 195.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 158.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 277.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 329.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 275.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 158.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 217.1 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 97.9 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 97.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 138.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 59.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 66.0 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 275.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 217.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 329.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 99.1 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 195.8 |
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 | -0.13304 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.13148 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00135 |
Piezoelectric Modulus ‖eij‖max0.13304 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.30 | 0.00 | 0.00 |
0.00 | 2.63 | 0.00 |
0.00 | 0.00 | 2.59 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.33 | 0.00 | 0.00 |
0.00 | 5.32 | 0.00 |
0.00 | 0.00 | 5.02 |
Polycrystalline dielectric constant
εpoly∞
2.51
|
Polycrystalline dielectric constant
εpoly
4.56
|
Refractive Index n1.58 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CoPO4 (mp-689943) | 0.4462 | 0.223 | 3 |
NiPO4 (mp-540256) | 0.4567 | 0.151 | 3 |
LiFeF4 (mp-777020) | 0.4218 | 0.095 | 3 |
LiFeF4 (mp-777567) | 0.4299 | 0.090 | 3 |
BAsO4 (mp-3277) | 0.4460 | 0.000 | 3 |
Rb2Al2Si3O10 (mp-975622) | 0.6314 | 0.009 | 4 |
RbBe2P3O10 (mp-557673) | 0.6218 | 0.000 | 4 |
K2Ge3(BO5)2 (mp-560019) | 0.7081 | 0.000 | 4 |
KGe2BO6 (mp-556463) | 0.7000 | 0.000 | 4 |
LiB(SO4)2 (mp-1020106) | 0.7300 | 0.000 | 4 |
BeH2 (mp-768203) | 0.3818 | 0.000 | 2 |
CrN2 (mp-1014910) | 0.1808 | 0.511 | 2 |
CO2 (mp-1077316) | 0.3935 | 0.450 | 2 |
CeSe2 (mp-1098703) | 0.1981 | 0.512 | 2 |
SiO2 (mp-557591) | 0.3903 | 0.066 | 2 |
RbZnB(PO4)2 (mp-557658) | 0.5750 | 0.000 | 5 |
CsZnB(PO4)2 (mp-560244) | 0.6154 | 0.000 | 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-7.7394 eV |
Corrected Energy-98.4908 eV
-98.4908 eV = -92.8725 eV (uncorrected energy) - 5.6183 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)