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 / Atom0.013 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. |
Density1.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.523 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 137.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 137.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 160.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 137.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 160.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 160.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 273.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 137.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 273.2 |
BN (mp-984) | <1 1 0> | <0 1 0> | 273.2 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 160.1 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 164.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 160.1 |
C (mp-66) | <1 1 0> | <0 1 0> | 91.1 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 273.2 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 160.1 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 137.4 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 -1> | 180.9 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 -1> | 180.9 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 137.4 |
Au (mp-81) | <1 1 0> | <0 1 0> | 273.2 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 160.1 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 137.4 |
C (mp-48) | <0 0 1> | <1 0 0> | 137.4 |
C (mp-48) | <1 1 0> | <0 1 0> | 273.2 |
WSe2 (mp-1821) | <1 1 0> | <1 0 -1> | 180.9 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 160.1 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 273.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 -1> | 180.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 182.1 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 160.1 |
TiO2 (mp-390) | <1 1 1> | <0 1 0> | 273.2 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 273.2 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 160.1 |
GaSb (mp-1156) | <1 1 1> | <1 0 0> | 137.4 |
Cu (mp-30) | <1 0 0> | <0 1 1> | 184.2 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 137.4 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 137.4 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 160.1 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 137.4 |
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) |
|||||
---|---|---|---|---|---|
0.08324 | 0.01058 | 0.04137 | 0.00000 | -0.00450 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00508 | 0.00000 | -0.01237 |
0.03506 | 0.02206 | 0.01512 | 0.00000 | 0.01018 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.10214 C/m2 |
Crystallographic Direction vmax |
---|
-2.00000 |
-1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.90 | 0.00 | 0.02 |
0.00 | 1.94 | -0.00 |
0.02 | -0.00 | 1.95 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.15 | 0.00 | 0.10 |
0.00 | 3.29 | -0.00 |
0.10 | -0.00 | 3.31 |
Polycrystalline dielectric constant
εpoly∞
1.93
|
Polycrystalline dielectric constant
εpoly
3.25
|
Refractive Index n1.39 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPO4 (mp-557362) | 0.3418 | 0.010 | 3 |
AlPO4 (mp-558056) | 0.3570 | 0.011 | 3 |
Be(PO3)2 (mp-560521) | 0.3850 | 0.003 | 3 |
AlPO4 (mp-667363) | 0.3762 | 0.014 | 3 |
AlPO4 (mp-1019510) | 0.3495 | 0.010 | 3 |
RbAlSiO4 (mp-6434) | 0.7202 | 0.000 | 4 |
CsAlSiO4 (mp-561457) | 0.7124 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.6191 | 0.000 | 4 |
SiO2 (mp-558326) | 0.0713 | 0.011 | 2 |
SiO2 (mp-558351) | 0.1234 | 0.013 | 2 |
SiO2 (mp-600083) | 0.1310 | 0.015 | 2 |
CeSe2 (mp-1080367) | 0.1373 | 0.525 | 2 |
SiO2 (mp-667373) | 0.1344 | 0.011 | 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-301.3719 eV
-301.3719 eV = -284.5169 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)