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-3.255 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density2.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap5.666 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 MauguinP42/nbc [133] |
HallP 4n 2c 1n |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 209.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 164.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 82.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 221.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 82.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 295.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 221.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 164.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 295.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 295.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 133.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 295.6 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 104.5 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 221.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 82.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 295.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 221.7 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 1> | 221.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 221.7 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 110.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 164.4 |
Au (mp-81) | <1 1 0> | <1 0 1> | 221.1 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 221.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 209.0 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 221.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 221.7 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 110.6 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 209.0 |
Al2O3 (mp-1143) | <1 1 0> | <1 1 0> | 104.5 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 246.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 82.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 295.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 295.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 221.7 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 295.6 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 246.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 164.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 164.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 221.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 295.6 |
Au (mp-81) | <1 0 0> | <1 1 0> | 104.5 |
C (mp-48) | <1 0 0> | <1 1 0> | 209.0 |
C (mp-48) | <1 0 1> | <1 0 0> | 295.6 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 164.4 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 147.8 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 164.4 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 246.7 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 295.6 |
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-5440) | 0.3649 | 0.012 | 3 |
AlPO4 (mp-557362) | 0.3818 | 0.010 | 3 |
AlPO4 (mp-557604) | 0.3749 | 0.010 | 3 |
AlPO4 (mp-558056) | 0.3787 | 0.011 | 3 |
AlPO4 (mp-1019510) | 0.3427 | 0.010 | 3 |
RbAlSiO4 (mp-6434) | 0.5112 | 0.000 | 4 |
CsAlSiO4 (mp-561457) | 0.5624 | 0.000 | 4 |
CsFeSiO4 (mp-644325) | 0.5359 | 0.000 | 4 |
KBePO4 (mp-7324) | 0.5290 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.5853 | 0.000 | 4 |
SiO2 (mp-972808) | 0.2218 | 0.005 | 2 |
SiO2 (mp-557118) | 0.2139 | 0.020 | 2 |
SiO2 (mp-556882) | 0.2634 | 0.021 | 2 |
CeSe2 (mp-1080856) | 0.2234 | 0.516 | 2 |
CrN2 (mp-1096910) | 0.2083 | 0.389 | 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-7.8936 eV |
Corrected Energy-401.3643 eV
-401.3643 eV = -378.8910 eV (uncorrected energy) - 22.4733 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)