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-3.079 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.199 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. |
Density2.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 |
Band Gap4.801 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/mcm [132] |
Hall-P 4c 2c |
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 1> | <1 0 0> | 320.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 137.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 203.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 323.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 137.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 229.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 91.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 129.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 67.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 194.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 229.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 229.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 229.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 229.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 271.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 137.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 194.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 64.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 129.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 163.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 93.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 183.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 229.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 67.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 194.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 229.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 64.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 45.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 320.7 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 245.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 229.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 229.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 271.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 67.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 194.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 271.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 183.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 274.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 274.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 67.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 194.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 259.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 137.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 137.4 |
BN (mp-984) | <1 1 1> | <1 0 1> | 245.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 245.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 1> | 245.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 183.3 |
Al (mp-134) | <1 0 0> | <1 1 0> | 64.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 45.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AsAuO3 (mp-755240) | 0.6509 | 0.117 | 3 |
SiO2 (mp-554175) | 0.4998 | 0.098 | 2 |
SiO2 (mp-556132) | 0.4236 | 0.191 | 2 |
SiO2 (mp-560836) | 0.4235 | 0.223 | 2 |
CeSe2 (mp-1080341) | 0.2905 | 0.518 | 2 |
CeSe2 (mp-1080366) | 0.4076 | 0.516 | 2 |
RbB2P2HO9 (mp-758281) | 0.6698 | 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-7.7170 eV |
Corrected Energy-196.4445 eV
-196.4445 eV = -185.2079 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
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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)