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-3.269 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density1.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.366 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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
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%)
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 164.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 281.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 281.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 282.0 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 82.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 281.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 281.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 82.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 281.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 132.8 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 82.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 164.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 82.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 82.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 132.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 93.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 124.9 |
Al (mp-134) | <1 0 0> | <0 1 0> | 82.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 281.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 132.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 281.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 82.4 |
C (mp-66) | <1 0 0> | <0 1 0> | 164.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 281.4 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 132.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 93.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 281.4 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 0> | 124.9 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 164.8 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 164.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 282.0 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 93.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 164.8 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 281.4 |
WSe2 (mp-1821) | <1 0 0> | <1 1 0> | 249.7 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 281.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 281.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 282.0 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 281.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 249.7 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 247.2 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 265.6 |
NaCl (mp-22862) | <1 0 0> | <0 1 0> | 164.8 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 281.4 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 281.4 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 281.4 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 281.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 93.8 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 187.6 |
Ge (mp-32) | <1 0 0> | <0 1 0> | 164.8 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.04 | 0.00 | 0.00 |
0.00 | 2.04 | 0.00 |
0.00 | 0.00 | 2.04 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.71 | 0.00 | 0.00 |
0.00 | 3.63 | 0.00 |
0.00 | 0.00 | 3.65 |
Polycrystalline dielectric constant
εpoly∞
2.04
|
Polycrystalline dielectric constant
εpoly
3.66
|
Refractive Index n1.43 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPO4 (mp-5724) | 0.4586 | 0.003 | 3 |
AlPO4 (mp-5859) | 0.4035 | 0.011 | 3 |
AlPO4 (mp-37990) | 0.3648 | 0.014 | 3 |
AlPO4 (mp-557842) | 0.3544 | 0.011 | 3 |
AlPO4 (mp-675254) | 0.3531 | 0.012 | 3 |
CsAlSiO4 (mp-561457) | 0.6953 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.5648 | 0.000 | 4 |
SiO2 (mp-554543) | 0.1206 | 0.013 | 2 |
SiO2 (mp-555891) | 0.1395 | 0.008 | 2 |
SiO2 (mp-8602) | 0.1353 | 0.011 | 2 |
SiO2 (mp-600004) | 0.1300 | 0.012 | 2 |
SiO2 (mp-600018) | 0.1348 | 0.012 | 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-7.9070 eV |
Corrected Energy-201.0038 eV
-201.0038 eV = -189.7671 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)