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-3.156 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.122 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. |
Density2.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.204 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 219.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 305.9 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 250.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 34.4 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 125.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 172.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 103.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 88.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 132.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 31.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 27.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 83.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 305.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 185.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 137.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 240.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 219.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 27.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 139.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 194.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 275.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 269.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 220.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 157.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 219.8 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 157.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 172.0 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 125.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 88.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 194.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 55.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 345.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 215.2 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 157.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 132.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 269.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 220.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 132.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 44.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 269.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 309.2 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 219.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 250.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 219.8 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 125.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 305.9 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 265.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 132.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 250.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 251.2 |
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) |
|||||
---|---|---|---|---|---|
-0.01423 | -0.00886 | -0.00990 | 0.18480 | -0.02509 | -0.01553 |
-0.00159 | -0.00198 | -0.01160 | 0.07963 | 0.02829 | -0.00193 |
-0.00144 | -0.06831 | -0.03358 | -0.01106 | 0.00000 | 0.01544 |
Piezoelectric Modulus ‖eij‖max0.20340 C/m2 |
Crystallographic Direction vmax |
---|
-2.00000 |
0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.33 | -0.03 | 0.00 |
-0.03 | 2.24 | 0.00 |
0.00 | 0.00 | 2.35 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.66 | -0.12 | 0.01 |
-0.12 | 3.78 | 0.01 |
0.01 | 0.01 | 4.50 |
Polycrystalline dielectric constant
εpoly∞
2.31
|
Polycrystalline dielectric constant
εpoly
4.31
|
Refractive Index n1.52 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeCrO4 (mp-770887) | 0.3614 | 0.011 | 3 |
NiPO4 (mp-705637) | 0.4784 | 0.537 | 3 |
Be(PO3)2 (mp-27588) | 0.4561 | 0.000 | 3 |
PNO (mp-36779) | 0.4164 | 0.015 | 3 |
CoPO4 (mp-704189) | 0.4869 | 0.196 | 3 |
K2Be(Si2O5)2 (mp-557802) | 0.4908 | 0.000 | 4 |
K2Zn(Si2O5)2 (mp-555568) | 0.5260 | 0.000 | 4 |
KAlSi3O8 (mp-697670) | 0.5197 | 0.000 | 4 |
K2Al2Si3O10 (mp-1019744) | 0.4816 | 0.018 | 4 |
Rb2MgSi5O12 (mp-1080284) | 0.4963 | 0.017 | 4 |
SiO2 (mp-555147) | 0.3956 | 0.089 | 2 |
CeSe2 (mp-1080266) | 0.3415 | 0.502 | 2 |
CeSe2 (mp-1080267) | 0.3882 | 0.505 | 2 |
CeSe2 (mp-1080636) | 0.3090 | 0.506 | 2 |
SiO2 (mp-557134) | 0.3968 | 0.085 | 2 |
KBaAl3Si5O16 (mp-677121) | 0.5721 | 0.009 | 5 |
RbZnB(PO4)2 (mp-557658) | 0.6452 | 0.000 | 5 |
CsZnB(PO4)2 (mp-560244) | 0.6057 | 0.000 | 5 |
KBa7Al15Si17O64 (mp-706815) | 0.7339 | 0.023 | 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-7.7941 eV |
Corrected Energy-99.1480 eV
-99.1480 eV = -93.5296 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)