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-3.234 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density1.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.834 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 198.9 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 207.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 237.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 271.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 271.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 136.7 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 230.2 |
GaN (mp-804) | <1 0 1> | <1 -1 -1> | 57.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 239.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 230.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 341.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 265.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 265.2 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 322.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 305.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 170.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 322.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 230.3 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 293.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 265.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 66.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 205.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 176.1 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 103.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 169.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 322.3 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 230.3 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 138.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 198.9 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 287.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 293.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 203.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 273.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 339.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 138.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 271.8 |
GaSe (mp-1943) | <1 0 1> | <1 -1 -1> | 287.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 271.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 173.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 184.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 271.8 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 114.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 237.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 237.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 276.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 305.7 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 228.7 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 322.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 307.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 307.5 |
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) |
|||||
---|---|---|---|---|---|
0.09303 | 0.00348 | 0.01300 | 0.01119 | -0.02428 | 0.03062 |
0.12597 | 0.02143 | -0.01402 | 0.01028 | 0.02956 | -0.00572 |
-0.07379 | -0.05407 | -0.05625 | -0.00771 | -0.02888 | 0.01823 |
Piezoelectric Modulus ‖eij‖max0.18204 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
1.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.11 | 0.01 | -0.03 |
0.01 | 2.07 | 0.00 |
-0.03 | 0.00 | 2.00 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.68 | 0.06 | -0.16 |
0.06 | 3.57 | 0.03 |
-0.16 | 0.03 | 3.16 |
Polycrystalline dielectric constant
εpoly∞
2.06
|
Polycrystalline dielectric constant
εpoly
3.47
|
Refractive Index n1.44 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CoSiO4 (mp-633897) | 0.5514 | 0.356 | 3 |
BeCrO4 (mp-770887) | 0.5250 | 0.011 | 3 |
Be(PO3)2 (mp-27588) | 0.6193 | 0.000 | 3 |
AlPO4 (mp-558088) | 0.4709 | 0.025 | 3 |
AlPO4 (mp-667310) | 0.4968 | 0.022 | 3 |
CsSi3HO7 (mp-758180) | 0.5260 | 0.002 | 4 |
CsSi2HO5 (mp-557780) | 0.6971 | 0.005 | 4 |
KAlSi3O8 (mp-697670) | 0.7473 | 0.000 | 4 |
SiO2 (mp-556994) | 0.2834 | 0.083 | 2 |
SiO2 (mp-557873) | 0.1960 | 0.061 | 2 |
SiO2 (mp-558569) | 0.2471 | 0.073 | 2 |
CeSe2 (mp-1080255) | 0.1778 | 0.510 | 2 |
CrN2 (mp-1096886) | 0.2239 | 0.409 | 2 |
RbB2P2HO9 (mp-758281) | 0.6793 | 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-7.8721 eV |
Corrected Energy-100.0830 eV
-100.0830 eV = -94.4647 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)