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-3.270 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density1.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.397 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
Apply Gaussian smoothing:
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) | <1 0 0> | <0 0 1> | 175.7 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 249.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 307.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 307.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 318.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 118.3 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 133.9 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 133.9 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 199.6 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 165.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 165.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 87.9 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 249.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 349.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 331.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 228.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 228.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 131.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 228.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 260.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 307.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 131.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 355.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 307.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 213.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 228.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 318.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 318.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 118.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 249.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 219.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 131.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 165.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 260.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 349.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 260.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 251.0 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 349.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 307.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 199.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 284.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 175.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 263.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 199.6 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 251.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 307.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 309.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 263.6 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 349.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 165.7 |
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 | 0.02370 | 0.00000 | 0.00836 |
-0.09524 | -0.02973 | 0.03745 | 0.00000 | -0.08732 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.01733 | 0.00000 | 0.05768 |
Piezoelectric Modulus ‖eij‖max0.13777 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
4.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.11 | 0.00 | -0.00 |
0.00 | 2.12 | 0.00 |
-0.00 | 0.00 | 2.11 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.88 | 0.00 | -0.00 |
0.00 | 3.88 | 0.00 |
-0.00 | 0.00 | 3.88 |
Polycrystalline dielectric constant
εpoly∞
2.12
|
Polycrystalline dielectric constant
εpoly
3.88
|
Refractive Index n1.45 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPO4 (mp-5724) | 0.4304 | 0.003 | 3 |
AlPO4 (mp-5859) | 0.3763 | 0.011 | 3 |
AlPO4 (mp-37990) | 0.3470 | 0.014 | 3 |
AlPO4 (mp-557842) | 0.3439 | 0.011 | 3 |
AlPO4 (mp-675254) | 0.3311 | 0.012 | 3 |
CsAlSiO4 (mp-561457) | 0.6576 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.5685 | 0.000 | 4 |
CrN2 (mp-1014565) | 0.1008 | 0.345 | 2 |
SiO2 (mp-559313) | 0.1395 | 0.009 | 2 |
SiO2 (mp-7648) | 0.1579 | 0.007 | 2 |
SiO2 (mp-8602) | 0.1610 | 0.011 | 2 |
CrN2 (mp-1096957) | 0.1209 | 0.345 | 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-7.9084 eV |
Corrected Energy-100.5193 eV
-100.5193 eV = -94.9010 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)