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. |
Density1.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.606 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 143.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 270.3 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 197.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 270.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 270.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 214.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 214.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 143.1 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 258.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 258.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 143.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 143.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 129.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 143.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 71.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 270.3 |
BN (mp-984) | <1 0 1> | <1 0 1> | 258.8 |
BN (mp-984) | <1 1 0> | <1 0 0> | 270.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 270.3 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 270.3 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 270.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 71.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 286.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 143.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 197.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 214.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 197.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 214.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 270.3 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 270.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 -1> | 296.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 98.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 129.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 286.3 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 71.6 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 -1> | 296.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 286.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 286.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 71.6 |
C (mp-66) | <1 1 1> | <1 0 0> | 90.1 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 286.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 258.8 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 286.3 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 214.7 |
C (mp-48) | <1 0 0> | <1 0 0> | 270.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 214.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 143.1 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 214.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 214.7 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 90.1 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPO4 (mp-5724) | 0.3386 | 0.003 | 3 |
AlPO4 (mp-557362) | 0.2977 | 0.010 | 3 |
AlPO4 (mp-558056) | 0.3099 | 0.011 | 3 |
AlPO4 (mp-667363) | 0.3360 | 0.014 | 3 |
AlPO4 (mp-1019510) | 0.3139 | 0.010 | 3 |
RbAlSiO4 (mp-6434) | 0.7090 | 0.000 | 4 |
CsAlSiO4 (mp-561457) | 0.6720 | 0.000 | 4 |
CsFeSiO4 (mp-644325) | 0.7492 | 0.000 | 4 |
Cs2MgSi5O12 (mp-1019610) | 0.7149 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.6061 | 0.000 | 4 |
SiO2 (mp-553945) | 0.1251 | 0.011 | 2 |
SiO2 (mp-558025) | 0.1259 | 0.012 | 2 |
SiO2 (mp-600060) | 0.1196 | 0.012 | 2 |
SiO2 (mp-554946) | 0.1353 | 0.011 | 2 |
SiO2 (mp-530546) | 0.1260 | 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-7.9085 eV |
Corrected Energy-603.1247 eV
-603.1247 eV = -569.4148 eV (uncorrected energy) - 33.7099 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)